Molecule

ID:57795

General Information
Structure
Molecular Formula
C₁₆H₁₃NO₄
Molecular Mass
283.27872
Exact Mass
283.0844579
Charge
0
InChI
InChI=1S/C16H13NO4/c18-14(11-6-2-1-3-7-11)10-17-15(19)12-8-4-5-9-13(12)16(20)21/h1-9H,10H2,(H,17,19)(H,20,21)
InChIKey
VQRLTLHFHCPVEM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)CNC(=O)c1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)NCC(=O)c2ccccc2)c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.6623168
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.10215655
LogD (pH = 7.4)
-1.3828986
Log P
1.9373674
Molar Refractivity
77.191
Polarizability
28.83762
Polar Surface Area
83.47
Rotatable Bonds
5
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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