Molecule

ID:36795

General Information
Structure
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c10-4-1-9(13)12-7-8-2-5-11-6-3-8/h2-3,5-6H,1,7H2,(H,12,13)
InChIKey
ACPRFCGKSGKRCH-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCc1ccncc1
Isomeric Smiles
c1cnccc1CNC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.149326
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.45948485
LogD (pH = 7.4)
-0.35814446
Log P
-0.34963426
Molar Refractivity
47.1417
Polarizability
17.857843
Polar Surface Area
65.78
Rotatable Bonds
3
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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