Molecule

ID:36888

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-8-3-4-10(7-9(8)2)13-11(14)5-6-12/h3-4,7H,5H2,1-2H3,(H,13,14)
InChIKey
IOVXWSZVPOVPHF-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccc(c(c1)C)C
Isomeric Smiles
Cc1c(C)cc(cc1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.053572
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.187855
LogD (pH = 7.4)
2.178448
Log P
2.1879764
Molar Refractivity
56.3268
Polarizability
20.417952
Polar Surface Area
52.89
Rotatable Bonds
2
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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