Molecule

ID:36917

General Information
Structure
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c1-7-3-5-11-8(6-7)12-9(13)2-4-10/h3,5-6H,2H2,1H3,(H,11,12,13)
InChIKey
VBWZRNAQFLUSLN-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(NC(=O)CC#N)ncc1
Isomeric Smiles
Cc1ccnc(c1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
11.813581
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9728804
LogD (pH = 7.4)
1.0502322
Log P
1.05134
Molar Refractivity
49.4422
Polarizability
17.77771
Polar Surface Area
65.78
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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