Molecule
ID:122452
General Information
Molecular Formula
C₁₁H₈ClN₃O₃
Molecular Mass
265.65252
Exact Mass
265.02541881
Charge
0
InChI
InChI=1S/C11H8ClN3O3/c12-6-1-3-7(4-2-6)15-9(13)8(5-16)10(17)14-11(15)18/h1-5H,13H2,(H,14,17,18)
InChIKey
HGPDFCPJGNYKIW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(=O)[nH]c(=O)n(c1N)c1ccc(cc1)Cl
Isomeric Smiles
n1(c(c(c(=O)[nH]c1=O)C=O)N)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
8.35472
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5572159
LogD (pH = 7.4)
0.5126553
Log P
0.5578157
Molar Refractivity
73.5333
Polarizability
24.181377
Polar Surface Area
92.5
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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