Molecule
ID:125011
General Information
Molecular Formula
C₆H₆ClN₃O₂
Molecular Mass
187.58374
Exact Mass
187.01485413
Charge
0
InChI
InChI=1S/C6H6ClN3O2/c7-4-1-2-6(12)10(9-4)3-5(8)11/h1-2H,3H2,(H2,8,11)
InChIKey
ZBYDKTYKSJIFOL-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Cn1nc(Cl)ccc1=O
Isomeric Smiles
n1(nc(ccc1=O)Cl)CC(=O)N
Calculated Properties
JChem
Acid pKa
14.569774
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9663101
LogD (pH = 7.4)
-0.96631
Log P
-0.9663101
Molar Refractivity
43.5483
Polarizability
16.000793
Polar Surface Area
75.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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