Molecule

ID:2956

General Information
Structure
Molecular Formula
C₁₂H₈Cl₂O₂
Molecular Mass
255.09672
Exact Mass
253.99013486
Charge
0
InChI
InChI=1S/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H
InChIKey
MCZUCSAAGDCHHN-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1c1cccc(c1O)O)Cl
Isomeric Smiles
c1(c(O)c(O)ccc1)c1c(cccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
8.915593
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.2212644
LogD (pH = 7.4)
4.208471
Log P
4.22143
Molar Refractivity
64.7656
Polarizability
26.234377
Polar Surface Area
40.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.23
LOG S
-3.51
Solubility (Water)
7.84e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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