Mrv1652304272019292D
10 10 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
-0.8250 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
0.8250 -1.4290 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 Cl 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 3 2 0 0 0 0
1 5 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006103
> <DATABASE_NAME>
CDB
> <SMILES>
OC1=C(O)C=C(Cl)C(Cl)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H
> <INCHI_KEY>
ACCHWUWBKYGKNM-UHFFFAOYSA-N
> <FORMULA>
C6H4Cl2O2
> <MOLECULAR_WEIGHT>
179.001
> <EXACT_MASS>
177.958834786
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
15.048938670813886
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-dichlorobenzene-1,2-diol
> <ALOGPS_LOGP>
2.67
> <JCHEM_LOGP>
2.574204525333333
> <ALOGPS_LOGS>
-1.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.492431980138567
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.153049833858669
> <JCHEM_PKA_STRONGEST_BASIC>
-6.93066381727395
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
39.6294
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.44e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dichlorocatechol
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006103
> <GENERIC_NAME>
1,2-Benzenediol, 4,5-dichloro-
$$$$