Mrv0541 09211104552D          

 22 21  0  0  0  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -2.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -2.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -2.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057   -2.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2853

> <SMILES>
CC(=O)NCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)

> <INCHI_KEY>
InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.074264002784595

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
181.040878535

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO4S

> <JCHEM_IUPAC>
3-acetamidopropane-1-sulfonic acid

> <JCHEM_LOGP>
-2.82922737108399

> <JCHEM_MASS>
181.21

> <JCHEM_PKA>
15.123798249502727

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
38.914300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_TRADITIONAL_IUPAC>
acamprosate

$$$$