Molecule

ID:95251

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇FO₄
Molecular Mass
316.3235832
Exact Mass
316.11108724
Charge
0
InChI
InChI=1S/C18H17FO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)4-9-15(20)13-5-7-14(19)8-6-13/h4-11H,1-3H3
InChIKey
WXPAWDMWSJYTRJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)c2ccc(cc2)F)cc(c1OC)OC
Isomeric Smiles
O=C(c1ccc(cc1)F)/C=C/c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
16.85594
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.5600135
LogD (pH = 7.4)
3.5600135
Log P
3.5600135
Molar Refractivity
86.483
Polarizability
32.555023
Polar Surface Area
44.76
Rotatable Bonds
6
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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