Molecule

ID:54532

General Information
Structure
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Molecular Formula
C₅H₃Cl₂NO
Molecular Mass
163.98942
Exact Mass
162.95916908
Charge
0
InChI
InChI=1S/C5H3Cl2NO/c6-3-1-4(9)5(7)8-2-3/h1-2,9H
InChIKey
UZTLKHQBGBOLIX-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)O)Cl
Isomeric Smiles
c1(cnc(c(c1)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
6.563674
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.845153
LogD (pH = 7.4)
1.047928
Log P
1.8802747
Molar Refractivity
36.5529
Polarizability
14.000341
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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