Mrv1652310281620512D
10 10 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
2 9 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM045991
> <DATABASE_NAME>
chemdb
> <SMILES>
CC1=CC(Cl)=C(Cl)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C7H6Cl2O/c1-4-2-5(8)6(9)3-7(4)10/h2-3,10H,1H3
> <INCHI_KEY>
YPWZTDHXTALQBZ-UHFFFAOYSA-N
> <FORMULA>
C7H6Cl2O
> <MOLECULAR_WEIGHT>
177.02
> <EXACT_MASS>
175.9795702
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
16.232760662665513
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-dichloro-2-methylphenol
> <ALOGPS_LOGP>
3.46
> <JCHEM_LOGP>
3.3911912363333334
> <ALOGPS_LOGS>
-2.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.697206399816451
> <JCHEM_PKA_STRONGEST_BASIC>
-6.583926472911771
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
42.689699999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.01e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dichloro-2-methylphenol
> <JCHEM_VEBER_RULE>
1
> <NAME>
4,5-dichloro-2-methylphenol
$$$$