Molecule

ID:41969

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈O₄
Molecular Mass
228.20022
Exact Mass
228.04225874
Charge
0
InChI
InChI=1S/C13H8O4/c14-7-10-9-6-8(15)3-4-11(9)17-13(10)12-2-1-5-16-12/h1-7,15H
InChIKey
YLFMXRAUECZPSY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(oc2c1cc(O)cc2)c1ccco1
Isomeric Smiles
c1(c(c2c(o1)ccc(c2)O)C=O)c1occc1
Calculated Properties
JChem
Acid pKa
8.997197
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.168642
LogD (pH = 7.4)
2.1580062
Log P
2.1687794
Molar Refractivity
60.8686
Polarizability
25.045977
Polar Surface Area
63.58
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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