Molecule

ID:88632

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃O₂
Molecular Mass
201.18148
Exact Mass
201.05382648
Charge
0
InChI
InChI=1S/C10H7N3O2/c1-15-10(14)9-3-7-8(13-9)2-6(4-11)5-12-7/h2-3,5,13H,1H3
InChIKey
ZPCPBWZYUIPQOY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)cc(cn2)C#N
Isomeric Smiles
n1c2c(cc(c1)C#N)[nH]c(c2)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.137046
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0196514
LogD (pH = 7.4)
1.0128489
Log P
1.01976
Molar Refractivity
52.24
Polarizability
20.915968
Polar Surface Area
78.77
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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