Molecule

ID:13741

General Information
Structure
MolImage
Molecular Formula
C₅H₃Cl₂NO
Molecular Mass
163.98942
Exact Mass
162.95916908
Charge
0
InChI
InChI=1S/C5H3Cl2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)
InChIKey
YKCQWIYRLMNGMO-UHFFFAOYSA-N
Canonic Smiles
Clc1c[nH]cc(c1=O)Cl
Isomeric Smiles
O=c1c(c[nH]cc1Cl)Cl
Calculated Properties
JChem
Acid pKa
12.14648
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5953228
LogD (pH = 7.4)
1.5953156
Log P
1.595323
Molar Refractivity
37.199
Polarizability
13.771485
Polar Surface Area
29.1
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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