Molecule

ID:124332

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClN₃O₂
Molecular Mass
223.61584
Exact Mass
223.01485413
Charge
0
InChI
InChI=1S/C9H6ClN3O2/c10-9-11-7(12-13-9)5-2-1-3-6(4-5)8(14)15/h1-4H,(H,14,15)(H,11,12,13)
InChIKey
KRNKCMLPKRDEFE-UHFFFAOYSA-N
Canonic Smiles
Clc1n[nH]c(n1)c1cccc(c1)C(=O)O
Isomeric Smiles
n1c([nH]nc1Cl)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.9224904
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.59668434
LogD (pH = 7.4)
-1.100617
Log P
2.1818137
Molar Refractivity
66.7759
Polarizability
20.929625
Polar Surface Area
78.87
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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