Mrv1652304272019032D
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 2 3 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005852
> <DATABASE_NAME>
CDB
> <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/h2-6,10-11H,1H3
> <INCHI_KEY>
DYRMSRUTJIXVSH-UHFFFAOYSA-N
> <FORMULA>
C9H10O2
> <MOLECULAR_WEIGHT>
150.177
> <EXACT_MASS>
150.068079562
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
15.996371377610728
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-phenylprop-1-ene-1,1-diol
> <ALOGPS_LOGP>
1.31
> <JCHEM_LOGP>
2.6970115853333336
> <ALOGPS_LOGS>
-1.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.093165568246045
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.37440806700143
> <JCHEM_PKA_STRONGEST_BASIC>
-8.189563391390148
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
53.2825
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.78e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-phenylprop-1-ene-1,1-diol
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005852
> <GENERIC_NAME>
Methylstyrene diol
$$$$