Molecule

ID:112716

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂
Molecular Mass
201.22124
Exact Mass
201.0789786
Charge
0
InChI
InChI=1S/C12H11NO2/c1-2-9-10(12(15)13-11(9)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,14,15)
InChIKey
HGUQFTHQSQFUKW-UHFFFAOYSA-N
Canonic Smiles
CCC1=C(C(=O)NC1=O)c1ccccc1
Isomeric Smiles
CCC1=C(C(=O)NC1=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.121954
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8722938
LogD (pH = 7.4)
1.8714904
Log P
1.8723041
Molar Refractivity
56.7616
Polarizability
21.750658
Polar Surface Area
46.17
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
No Data Available
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Molecule Details
References
Bioactivity
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