Molecule
ID:73821
General Information
Molecular Formula
C₁₂H₁₁N₃O₃
Molecular Mass
245.23404
Exact Mass
245.08004123
Charge
0
InChI
InChI=1S/C12H11N3O3/c1-6-10(7(2)16)11-9(15(6)17-3)5-4-8-12(11)14-18-13-8/h4-5H,1-3H3
InChIKey
LLPFLKKMWXCXOS-UHFFFAOYSA-N
Canonic Smiles
COn1c(C)c(c2c1ccc1c2non1)C(=O)C
Isomeric Smiles
o1nc2c(n1)c1c(n(c(c1C(=O)C)C)OC)cc2
Calculated Properties
JChem
Acid pKa
15.382401
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.884895
LogD (pH = 7.4)
0.884895
Log P
0.884895
Molar Refractivity
66.4314
Polarizability
26.211742
Polar Surface Area
70.15
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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