Mrv1652306131923232D
12 12 0 0 0 0 999 V2000
-1.6292 -0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 -0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3438 -1.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6292 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2003 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5141 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2286 -0.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5141 0.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7727 -0.0902 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 1 0 0 0 0
9 11 2 0 0 0 0
3 12 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001580
> <DATABASE_NAME>
M2MDB
> <SMILES>
OC(=O)\C=C\C1=CC(O)=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
> <INCHI_KEY>
KKSDGJDHHZEWEP-SNAWJCMRSA-N
> <FORMULA>
C9H8O3
> <MOLECULAR_WEIGHT>
164.158
> <EXACT_MASS>
164.047344122
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
16.37256447757347
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid
> <ALOGPS_LOGP>
1.71
> <JCHEM_LOGP>
1.832520938333333
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.42942136236343
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.014955066115015
> <JCHEM_PKA_STRONGEST_BASIC>
-5.9719429291949035
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
45.040800000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.04e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
m-coumaric acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21171
> <GENERIC_NAME>
3-Hydroxycinnamic acid
$$$$