Molecule
ID:124379
General Information
Molecular Formula
C₁₀H₈N₄O₃
Molecular Mass
232.19552
Exact Mass
232.05964014
Charge
0
InChI
InChI=1S/C10H8N4O3/c1-2-17-10(16)7-5-12-8-6(3-11)4-13-14(8)9(7)15/h4-5,12H,2H2,1H3
InChIKey
FYYQLVTXJHXWKE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c2n(c1=O)ncc2C#N
Isomeric Smiles
n12c([nH]cc(c1=O)C(=O)OCC)c(cn2)C#N
Calculated Properties
JChem
Acid pKa
9.600791
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.28490844
LogD (pH = 7.4)
0.28235078
Log P
0.28494117
Molar Refractivity
58.1405
Polarizability
21.151293
Polar Surface Area
97.01
Rotatable Bonds
3
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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