Mrv1533004241518322D
5 4 0 0 0 0 999 V2000
0.8250 1.4289 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
1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
M CHG 1 5 -1
M END
> <DATABASE_ID>
MMDBc0054645
> <DATABASE_NAME>
MIME
> <SMILES>
CCC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
> <INCHI_KEY>
XBDQKXXYIPTUBI-UHFFFAOYSA-M
> <FORMULA>
C3H5O2
> <MOLECULAR_WEIGHT>
73.072
> <EXACT_MASS>
73.029502981
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
6.845351261822419
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
propanoate
> <ALOGPS_LOGP>
0.29
> <JCHEM_LOGP>
0.47719013266666654
> <ALOGPS_LOGS>
0.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7546711681673255
> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995
> <JCHEM_REFRACTIVITY>
28.1077
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.94e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
propionate
> <JCHEM_VEBER_RULE>
0
$$$$