Molecule

ID:78170

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c15-12(16)10-7-14(8-11(10)13(17)18)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,15,16)(H,17,18)
InChIKey
JIDODOMERXIGRG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(cc1C(=O)O)Cc1ccccc1
Isomeric Smiles
n1(cc(c(c1)C(=O)O)C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.6520174
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.1213431
LogD (pH = 7.4)
-3.3617544
Log P
2.3164449
Molar Refractivity
64.8385
Polarizability
24.103928
Polar Surface Area
79.53
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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