Mrv1652304272019252D
11 11 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
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 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
-2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 2 0 0 0 0
5 8 2 0 0 0 0
6 8 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028418
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C(O)=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
> <INCHI_KEY>
YPGCWEMNNLXISK-UHFFFAOYSA-N
> <FORMULA>
C9H10O2
> <MOLECULAR_WEIGHT>
150.1745
> <EXACT_MASS>
150.068079564
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
15.774604993351875
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-phenylpropanoic acid
> <ALOGPS_LOGP>
2.17
> <JCHEM_LOGP>
2.1539803836666667
> <ALOGPS_LOGS>
-1.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.587870280133123
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
41.9401
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.85e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-phenylpropionic acid
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB028418
> <GENERIC_NAME>
2-Phenylpropionate
$$$$