Molecule

ID:36807

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12/h2-5H,6,8H2,1H3,(H,13,14)
InChIKey
ICLYDXJODBRAID-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCc1ccc(cc1)C
Isomeric Smiles
c1cc(ccc1C)CNC(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.470251
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3809972
LogD (pH = 7.4)
1.3462
Log P
1.3814596
Molar Refractivity
54.3398
Polarizability
20.504036
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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