Molecule

ID:36822

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-2-9-3-5-10(6-4-9)13-11(14)7-8-12/h3-6H,2,7H2,1H3,(H,13,14)
InChIKey
OFPCNHCWVLPAEL-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)NC(=O)CC#N
Isomeric Smiles
CCc1ccc(cc1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.053598
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1190023
LogD (pH = 7.4)
2.1095958
Log P
2.1191235
Molar Refractivity
55.8866
Polarizability
20.49411
Polar Surface Area
52.89
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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