Mrv1533006041517182D
13 13 0 0 1 0 999 V2000
13.1175 -9.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1175 -10.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 -10.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6737 -10.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6737 -9.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9725 -9.1162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2712 -9.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5700 -9.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8687 -9.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2712 -10.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5700 -8.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9725 -8.2912 0.0000 C 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
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
7 13 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0031913
> <DATABASE_NAME>
MIME
> <SMILES>
C[C@H](C(=O)C(O)=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/t7-/m0/s1
> <INCHI_KEY>
AXLLOSUYAVXOIN-ZETCQYMHSA-N
> <FORMULA>
C10H10O3
> <MOLECULAR_WEIGHT>
178.187
> <EXACT_MASS>
178.062994182
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
17.869058068932844
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S)-2-oxo-3-phenylbutanoic acid
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
2.443200051333333
> <ALOGPS_LOGS>
-2.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
16.566658076478046
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4199122659491743
> <JCHEM_PKA_STRONGEST_BASIC>
-9.825674473680262
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
47.286100000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.50e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2-oxo-3-phenylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$