Molecule

ID:40176

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15)
InChIKey
BAHFPJFBMJTOPU-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)C(=O)OCc1ccccc1
Isomeric Smiles
N1(C(=O)OCc2ccccc2)CC(=O)NCC1
Calculated Properties
JChem
Acid pKa
13.984802
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.48401988
LogD (pH = 7.4)
0.4840198
Log P
0.48401988
Molar Refractivity
61.33
Polarizability
23.785612
Polar Surface Area
58.64
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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