Mrv1652309272007382D
11 11 0 0 0 0 999 V2000
-0.8703 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5847 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5848 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1558 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 0.4124 0.0000 O 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
6 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000204
> <DATABASE_NAME>
M2MDB
> <SMILES>
OC(=O)\C=C\C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
> <INCHI_KEY>
WBYWAXJHAXSJNI-VOTSOKGWSA-N
> <FORMULA>
C9H8O2
> <MOLECULAR_WEIGHT>
148.1586
> <EXACT_MASS>
148.0524295
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
15.428464888087186
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-3-phenylprop-2-enoic acid
> <ALOGPS_LOGP>
2.38
> <JCHEM_LOGP>
2.13608626
> <ALOGPS_LOGS>
-2.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.509231934706283
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
43.0599
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.18e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cinnamic acid
> <JCHEM_VEBER_RULE>
1
> <MET_ID>
ECMDB00930
> <GENERIC_NAME>
trans-Cinnamic acid
$$$$