Molecule

ID:13407

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c1-7-6-11-8-4-2-3-5-9(8)12-10(7)13/h2-5,7,11H,6H2,1H3,(H,12,13)
InChIKey
NSAVOLZYPAFSLW-UHFFFAOYSA-N
Canonic Smiles
CC1CNc2c(NC1=O)cccc2
Isomeric Smiles
c1ccc2c(c1)NC(=O)C(CN2)C
Calculated Properties
JChem
Acid pKa
13.7415695
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1455014
LogD (pH = 7.4)
1.1648103
Log P
1.1650623
Molar Refractivity
53.8296
Polarizability
19.300186
Polar Surface Area
41.13
Rotatable Bonds
0
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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