Molecule

ID:2993

General Information
Structure
Molecular Formula
C₈H₂Cl₄O₂
Molecular Mass
271.91228
Exact Mass
269.88089002
Charge
0
InChI
InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2
InChIKey
NMWKWBPNKPGATC-UHFFFAOYSA-N
Canonic Smiles
O=C1OCc2c1c(Cl)c(Cl)c(c2Cl)Cl
Isomeric Smiles
Clc1c(Cl)c(Cl)c2C(=O)OCc2c1Cl
Calculated Properties
JChem
Acid pKa
14.26566
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9441288
LogD (pH = 7.4)
3.9441288
Log P
3.9441288
Molar Refractivity
55.8571
Polarizability
21.936844
Polar Surface Area
26.3
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.15
LOG S
-4.73
Solubility (Water)
5.02e-03 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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