Molecule

ID:64765

General Information
Structure
Molecular Formula
C₅H₃ClN₂O₂
Molecular Mass
158.54252
Exact Mass
157.98830503
Charge
0
InChI
InChI=1S/C5H3ClN2O2/c6-5-7-1-3(2-8-5)4(9)10/h1-2H,(H,9,10)
InChIKey
DUCXUPKLVVSJKA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1)Cl
Isomeric Smiles
n1c(ncc(c1)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.8242536
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0629057
LogD (pH = 7.4)
-2.6352077
Log P
0.6158687
Molar Refractivity
35.4771
Polarizability
13.068674
Polar Surface Area
63.08
Rotatable Bonds
1
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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