Mrv0541 02251208202D          

 23 24  0  0  0  0            999 V2000
    9.7213  -11.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8963  -11.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1338  -10.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838  -11.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838  -10.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1338  -11.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588  -11.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463  -12.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463  -11.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213  -11.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213  -12.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0088  -11.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8963   -9.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838   -9.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7213   -9.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588   -9.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8963   -8.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -8.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -8.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588   -7.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -6.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0088   -7.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -6.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
  5 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 22 19  1  0  0  0  0
 21 20  2  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
hmdb

> <DATABASE_ID>
HMDB13302

> <SMILES>
NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)

> <INCHI_KEY>
InChIKey=GKZIWHRNKRBEOH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.551454458029475

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
312.147392516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N2O3

> <JCHEM_IUPAC>
2-(2-amino-3-phenylpropanamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.06665742104886124

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
312.363

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.611178230307814

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7808946240619323

> <JCHEM_PKA_STRONGEST_BASIC>
8.009683851231957

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
87.03270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <ALOGPS_SOLUBILITY>
4.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phe-phe

$$$$