Molecule

ID:63387

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClN₃O₂
Molecular Mass
197.57856
Exact Mass
196.99920406
Charge
0
InChI
InChI=1S/C7H4ClN3O2/c8-5-4-3(7(12)13)1-9-6(4)11-2-10-5/h1-2H,(H,12,13)(H,9,10,11)
InChIKey
LRWDLEGXXQAORM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2c1c(Cl)ncn2
Isomeric Smiles
c1nc2c(c(c[nH]2)C(=O)O)c(Cl)n1
Calculated Properties
JChem
Acid pKa
2.9656365
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0280726
LogD (pH = 7.4)
-2.3839076
Log P
0.08109329
Molar Refractivity
46.8837
Polarizability
17.496305
Polar Surface Area
78.87
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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