Molecule

ID:36806

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-9(13-11(14)7-8-12)10-5-3-2-4-6-10/h2-6,9H,7H2,1H3,(H,13,14)
InChIKey
RZFUCBLCIHIKHV-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccc1)NC(=O)CC#N
Isomeric Smiles
c1ccc(C(C)NC(=O)CC#N)cc1
Calculated Properties
JChem
Acid pKa
8.329695
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2839925
LogD (pH = 7.4)
1.2380542
Log P
1.2846133
Molar Refractivity
53.7174
Polarizability
20.580795
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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