Mrv0541 09211104272D          

  8  7  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D0037

> <SMILES>
C=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2

> <INCHI_KEY>
InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.5796178323796095

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
56.02621475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4O

> <JCHEM_IUPAC>
prop-2-enal

> <JCHEM_LOGP>
0.37433104033333325

> <JCHEM_MASS>
56.0633

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
16.366

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_TRADITIONAL_IUPAC>
biocide

$$$$