Molecule

ID:36894

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c10-5-4-9(13)12-7-8-3-1-2-6-11-8/h1-3,6H,4,7H2,(H,12,13)
InChIKey
FAJRBOZBEUZSRG-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCc1ccccn1
Isomeric Smiles
C(C(=O)NCc1ccccn1)C#N
Calculated Properties
JChem
Acid pKa
7.7690907
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2932009
LogD (pH = 7.4)
-0.4072834
Log P
-0.26816237
Molar Refractivity
46.6195
Polarizability
17.858912
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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