Molecule

ID:77721

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂O₃
Molecular Mass
228.24328
Exact Mass
228.07864424
Charge
0
InChI
InChI=1S/C14H10O2.H2O/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11;/h1-10H;1H2
InChIKey
MFCWKYAMCCPYCX-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1ccc(cc1)c1ccccc1.O
Isomeric Smiles
O=C(c1ccc(cc1)c1ccccc1)C=O.O
Calculated Properties
JChem
Acid pKa
14.3182335
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2677894
LogD (pH = 7.4)
3.2677894
Log P
3.2677894
Molar Refractivity
62.4533
Polarizability
25.132107
Polar Surface Area
34.14
Rotatable Bonds
3
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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