Molecule

ID:15195

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-11-6-10(7-13(11)8-12(15)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKey
IBYVEHXQCORQKW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CC(CC1=O)c1ccccc1
Isomeric Smiles
C1(c2ccccc2)CN(C(=O)C1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.99052
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8977597
LogD (pH = 7.4)
-2.543656
Log P
0.6208269
Molar Refractivity
57.8058
Polarizability
22.390924
Polar Surface Area
57.61
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
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Molecule Details
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References
Bioactivity
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