Molecule

ID:85528

General Information
Structure
Molecular Formula
C₂₁H₁₈O₃
Molecular Mass
318.36582
Exact Mass
318.12559444
Charge
0
InChI
InChI=1S/C21H18O3/c1-23-19-11-15(12-20(14-19)24-2)7-10-21(22)18-9-8-16-5-3-4-6-17(16)13-18/h3-14H,1-2H3
InChIKey
NSGCFOBTJVKYLH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)c2ccc3c(c2)cccc3)cc(c1)OC
Isomeric Smiles
O=C(c1ccc2ccccc2c1)/C=C/c1cc(cc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
16.536789
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.5644593
LogD (pH = 7.4)
4.5644593
Log P
4.5644593
Molar Refractivity
96.2536
Polarizability
37.935894
Polar Surface Area
35.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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