Molecule

ID:996

General Information
Structure
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Molecular Formula
C₁₆H₁₂O₃
Molecular Mass
252.26468
Exact Mass
252.07864424
Charge
0
InChI
InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
InChIKey
XRCFXMGQEVUZFC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
O=C1C(C(=O)c2c1cccc2)c1ccc(OC)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.04
LogD (pH = 5.5)
1.73
Log P
2.72
Rotatable Bonds
2
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.55
Polar Surface Area
43.37
Polarizability
26.30
Molar Refractivity
71.70
LOG S
-3.93
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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