Molecule

ID:77869

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄O₄
Molecular Mass
258.26926
Exact Mass
258.08920893
Charge
0
InChI
InChI=1S/C15H12O3.H2O/c16-10-15(17)13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12;/h1-10H,11H2;1H2
InChIKey
WNLPDSSFCPHKRZ-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1cccc(c1)OCc1ccccc1.O
Isomeric Smiles
O=C(c1cc(ccc1)OCc1ccccc1)C=O.O
Calculated Properties
JChem
Acid pKa
14.17235
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1873658
LogD (pH = 7.4)
3.1873658
Log P
3.1873658
Molar Refractivity
68.3929
Polarizability
26.236805
Polar Surface Area
43.37
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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