Molecule
ID:50850
General Information
Molecular Formula
C₉H₄ClN₃O₂
Molecular Mass
221.59996
Exact Mass
220.99920406
Charge
0
InChI
InChI=1S/C9H4ClN3O2/c10-7-6-5(12-9(14)13-7)4-2-1-3-11-8(4)15-6/h1-3H,(H,12,13,14)
InChIKey
SYUZMWVIBKXLNH-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(Cl)c2c(n1)c1cccnc1o2
Isomeric Smiles
c12c(c3c(o1)nccc3)nc(nc2Cl)O
Calculated Properties
JChem
Acid pKa
11.880865
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9628191
LogD (pH = 7.4)
1.962805
Log P
1.9628192
Molar Refractivity
53.1078
Polarizability
21.500708
Polar Surface Area
72.04
Rotatable Bonds
0
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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