Molecule

ID:40489

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-5-6(4-8)2-3-7(10)9-5/h2-3H2,1H3,(H,9,10)
InChIKey
JMOQBKDWJOUOAP-UHFFFAOYSA-N
Canonic Smiles
CC1=C(CCC(=O)N1)C#N
Isomeric Smiles
N1C(=C(CCC1=O)C#N)C
Calculated Properties
JChem
Acid pKa
12.866216
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.3910528
LogD (pH = 7.4)
-0.39105412
Log P
-0.3910528
Molar Refractivity
37.7496
Polarizability
13.7253065
Polar Surface Area
52.89
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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