Molecule

ID:36848

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₂
Molecular Mass
202.2093
Exact Mass
202.07422757
Charge
0
InChI
InChI=1S/C11H10N2O2/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12/h2-4,7H,5H2,1H3,(H,13,15)
InChIKey
LAFYQDRMYJMVTJ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1cccc(c1)C(=O)C
Isomeric Smiles
CC(=O)c1cc(ccc1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
12.72014
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.718781
LogD (pH = 7.4)
0.71877944
Log P
0.718781
Molar Refractivity
56.6472
Polarizability
20.641808
Polar Surface Area
69.96
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
No Data Available
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Molecule Details
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References
Bioactivity
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