Molecule

ID:6212

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇Cl₃O₂
Molecular Mass
289.54178
Exact Mass
287.9511625
Charge
0
InChI
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
InChIKey
XEFQLINVKFYRCS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl
Isomeric Smiles
c1c(ccc(c1O)Oc1c(cc(cc1)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
7.6806374
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.979267
LogD (pH = 7.4)
4.800789
Log P
4.982102
Molar Refractivity
68.6941
Polarizability
26.955938
Polar Surface Area
29.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.53
LOG S
-4.68
Solubility (Water)
6.05e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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