Molecule

ID:37564

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5,10H2,(H,11,12,13)
InChIKey
BRVSYHWZXIPJJP-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2ccccc2c(=O)[nH]1
Isomeric Smiles
c1ccc2c(c1)c(=O)[nH]c(n2)CN
Calculated Properties
JChem
Acid pKa
9.70001
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3834467
LogD (pH = 7.4)
-0.7075277
Log P
-0.2702444
Molar Refractivity
50.7496
Polarizability
18.35065
Polar Surface Area
67.48
Rotatable Bonds
1
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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