Molecule

ID:59835

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-13-10(14)7-9(12(15)16)11(13)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,15,16)
InChIKey
OWKGDEDCXQCCSO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1c1ccccc1)C
Isomeric Smiles
C1(C(N(C(=O)C1)C)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3117166
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.40662614
LogD (pH = 7.4)
-2.1474733
Log P
0.8069589
Molar Refractivity
57.5233
Polarizability
22.388885
Polar Surface Area
57.61
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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