Molecule

ID:121825

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀O₄
Molecular Mass
230.2161
Exact Mass
230.0579088
Charge
0
InChI
InChI=1S/C13H10O4/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h1-7,14-16H
InChIKey
OKJFKPFBSPZTAH-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C(=O)c1ccc(cc1O)O
Isomeric Smiles
c1(C(=O)c2ccc(cc2)O)c(cc(cc1)O)O
Calculated Properties
JChem
Acid pKa
7.481084
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.1674097
LogD (pH = 7.4)
2.8721282
Log P
3.171903
Molar Refractivity
62.5762
Polarizability
23.796719
Polar Surface Area
77.76
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
References
Bioactivity
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