Molecule

ID:110272

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₂
Molecular Mass
205.253
Exact Mass
205.11027873
Charge
0
InChI
InChI=1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
InChIKey
HGVIAKXYAZRSEG-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1C)C)CC(=O)C
Isomeric Smiles
CC(=O)CC(=O)Nc1ccc(C)cc1C
Calculated Properties
JChem
Acid pKa
10.832246
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.459651
LogD (pH = 7.4)
2.4594924
Log P
2.459653
Molar Refractivity
60.8986
Polarizability
22.490604
Polar Surface Area
46.17
Rotatable Bonds
3
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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