Molecule
ID:123745
General Information
Molecular Formula
C₁₅H₁₃ClN₄O₃
Molecular Mass
332.74172
Exact Mass
332.06761798
Charge
0
InChI
InChI=1S/C15H13ClN4O3/c1-19-13-12(14(22)18-15(19)23)20(11(7-16)17-13)8-10(21)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,18,22,23)
InChIKey
UHFIKFKCJDRKAT-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2c(n1CC(=O)c1ccccc1)c(=O)[nH]c(=O)n2C
Isomeric Smiles
c12c(n(c(n2)CCl)CC(=O)c2ccccc2)c(=O)[nH]c(=O)n1C
Calculated Properties
JChem
Acid pKa
9.24793
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1232325
LogD (pH = 7.4)
1.117259
Log P
1.1233093
Molar Refractivity
84.0301
Polarizability
31.256258
Polar Surface Area
84.3
Rotatable Bonds
4
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
No Data Available
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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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