Molecule

ID:12997

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₅
Molecular Mass
287.26742
Exact Mass
287.07937252
Charge
0
InChI
InChI=1S/C15H13NO5/c1-8-12(15(20)21-2)13(17)11(16-8)7-9-3-5-10(6-4-9)14(18)19/h3-7,16H,1-2H3,(H,18,19)/b11-7+
InChIKey
MYBVEVQRRAVRHG-YRNVUSSQSA-N
Canonic Smiles
COC(=O)C1=C(C)N/C(=C/c2ccc(cc2)C(=O)O)/C1=O
Isomeric Smiles
C1(=O)C(=C(N/C/1=C/c1ccc(cc1)C(=O)O)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
4.0660024
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.14677656
LogD (pH = 7.4)
-1.5269946
Log P
1.5930048
Molar Refractivity
77.2933
Polarizability
28.276546
Polar Surface Area
92.7
Rotatable Bonds
4
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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