Molecule

ID:63297

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey
LMHWEUQNJRXMCD-UHFFFAOYSA-N
Canonic Smiles
O=C1CCN(C1)C(=O)OCc1ccccc1
Isomeric Smiles
N1(CCC(=O)C1)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
18.092588
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5067786
LogD (pH = 7.4)
1.5067786
Log P
1.5067786
Molar Refractivity
58.2715
Polarizability
22.634409
Polar Surface Area
46.61
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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