Molecule

ID:58847

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-9(7-11(14)15)13-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15)
InChIKey
HYWJKPFAIAWVHP-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)O)NC(=O)OCc1ccccc1
Isomeric Smiles
C(=O)(CC(NC(=O)OCc1ccccc1)C)O
Calculated Properties
JChem
Acid pKa
4.15509
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.30744588
LogD (pH = 7.4)
-1.3947822
Log P
1.6687231
Molar Refractivity
60.8016
Polarizability
23.83063
Polar Surface Area
75.63
Rotatable Bonds
6
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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