Molecule

ID:51934

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₅
Molecular Mass
250.24726
Exact Mass
250.08412355
Charge
0
InChI
InChI=1S/C13H14O5/c14-11(15)13(12(16)17)6-10(7-13)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)
InChIKey
LYRCCQROQBVCRV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CC(C1)OCc1ccccc1)C(=O)O
Isomeric Smiles
C1(CC(C1)OCc1ccccc1)(C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4954152
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2164639
LogD (pH = 7.4)
-2.8465662
Log P
1.7296072
Molar Refractivity
61.8954
Polarizability
24.283657
Polar Surface Area
83.83
Rotatable Bonds
5
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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