Molecule

ID:87253

General Information
Structure
MolImage
Molecular Formula
C₇H₆Cl₂O
Molecular Mass
177.02794
Exact Mass
175.97957017
Charge
0
InChI
InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3
InChIKey
WJQZZLQMLJPKQH-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c(c(c1)Cl)O
Isomeric Smiles
Oc1c(cc(cc1Cl)Cl)C
Calculated Properties
JChem
Acid pKa
7.822962
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3891454
LogD (pH = 7.4)
3.2531607
Log P
3.3911912
Molar Refractivity
42.6897
Polarizability
16.50065
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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