Molecule

ID:115274

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₄
Molecular Mass
243.21486
Exact Mass
243.05315777
Charge
0
InChI
InChI=1S/C13H9NO4/c15-13(16)7-9-6-12(18-14-9)11-5-8-3-1-2-4-10(8)17-11/h1-6H,7H2,(H,15,16)
InChIKey
QIKSGCCTSBCGBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1noc(c1)c1cc2c(o1)cccc2
Isomeric Smiles
c1(c2cc(no2)CC(=O)O)oc2c(c1)cccc2
Calculated Properties
JChem
Acid pKa
4.246952
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.73338294
LogD (pH = 7.4)
-0.9932285
Log P
2.0077407
Molar Refractivity
62.1679
Polarizability
25.848492
Polar Surface Area
76.47
Rotatable Bonds
3
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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