Mrv1652304272018552D
11 11 0 0 0 0 999 V2000
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
-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
-2.8876 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
4 8 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 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>
M2MDB000184
> <DATABASE_NAME>
M2MDB
> <SMILES>
OC(=O)CCC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
> <INCHI_KEY>
XMIIGOLPHOKFCH-UHFFFAOYSA-N
> <FORMULA>
C9H10O2
> <MOLECULAR_WEIGHT>
150.1745
> <EXACT_MASS>
150.068079564
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
15.943854511513758
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-phenylpropanoic acid
> <ALOGPS_LOGP>
1.84
> <JCHEM_LOGP>
2.0555627703333332
> <ALOGPS_LOGS>
-1.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.728925328917475
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
41.9666
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.70e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-phenylpropionic acid
> <JCHEM_VEBER_RULE>
1
> <MET_ID>
ECMDB00764
> <GENERIC_NAME>
Hydrocinnamic acid
$$$$