Molecule

ID:127705

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀O₅
Molecular Mass
246.2155
Exact Mass
246.05282342
Charge
0
InChI
InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,15-17H
InChIKey
QISBNGLMCHHHFG-UHFFFAOYSA-N
Canonic Smiles
Oc1oc(/C=C/c2ccc(c(c2)O)O)cc(=O)c1
Isomeric Smiles
c1cc(c(cc1/C=C/c1cc(=O)cc(o1)O)O)O
Calculated Properties
JChem
Acid pKa
7.9764705
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.2982376
LogD (pH = 7.4)
2.1956594
Log P
2.299684
Molar Refractivity
77.1775
Polarizability
24.468294
Polar Surface Area
86.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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