Mrv1652304272019302D
11 11 0 0 0 0 999 V2000
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4290 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 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 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
-0.8250 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 5 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006105
> <DATABASE_NAME>
CDB
> <SMILES>
OC1=C(O)C(O)=C(C=C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-2-5-3-4-6(9)8(11)7(5)10/h2-4,9-11H,1H2
> <INCHI_KEY>
HQWCOSNNGHBCQE-UHFFFAOYSA-N
> <FORMULA>
C8H8O3
> <MOLECULAR_WEIGHT>
152.149
> <EXACT_MASS>
152.047344118
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
14.910300608937476
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-ethenylbenzene-1,2,3-triol
> <ALOGPS_LOGP>
1.16
> <JCHEM_LOGP>
1.799251919
> <ALOGPS_LOGS>
-1.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.212375758494378
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.897883396348403
> <JCHEM_PKA_STRONGEST_BASIC>
-5.969162135123356
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
41.687
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.13e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-ethenylbenzene-1,2,3-triol
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006105
> <GENERIC_NAME>
4-Ethenylbenzene-1,2,3-triol
$$$$