Molecule

ID:36873

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-8-4-3-5-10(9(8)2)13-11(14)6-7-12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKey
LYYUSDYWIKYDCW-UHFFFAOYSA-N
Canonic Smiles
Cc1c(NC(=O)CC#N)cccc1C
Isomeric Smiles
c1(c(C)c(C)ccc1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.051941
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1878545
LogD (pH = 7.4)
2.1784127
Log P
2.1879764
Molar Refractivity
56.3268
Polarizability
20.418869
Polar Surface Area
52.89
Rotatable Bonds
2
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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