Molecule

ID:60911

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O
Molecular Mass
221.64302
Exact Mass
221.03558957
Charge
0
InChI
InChI=1S/C10H8ClN3O/c11-7-3-1-6(2-4-7)8-5-9(15)14-10(12)13-8/h1-5H,(H3,12,13,14,15)
InChIKey
HOGLZZHXSGMSBN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1cc(=O)[nH]c(n1)N
Isomeric Smiles
n1c([nH]c(=O)cc1c1ccc(cc1)Cl)N
Calculated Properties
JChem
Acid pKa
11.165244
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1119667
LogD (pH = 7.4)
1.116363
Log P
1.1164864
Molar Refractivity
58.6364
Polarizability
21.755596
Polar Surface Area
67.48
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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