Molecule

ID:59658

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₆
Molecular Mass
281.2613
Exact Mass
281.08993721
Charge
0
InChI
InChI=1S/C13H15NO6/c15-11(16)7-6-10(12(17)18)14-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,15,16)(H,17,18)
InChIKey
PVFCXMDXBIEMQG-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)CCC(=O)O)OCc1ccccc1
Isomeric Smiles
C(=O)(NC(C(=O)O)CCC(=O)O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.3612714
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.3186991
LogD (pH = 7.4)
-5.3282924
Log P
1.2307489
Molar Refractivity
66.9677
Polarizability
26.296143
Polar Surface Area
112.93
Rotatable Bonds
8
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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