Molecule

ID:98657

General Information
Structure
Molecular Formula
C₁₈H₁₁F₃O
Molecular Mass
300.2745496
Exact Mass
300.07619963
Charge
0
InChI
InChI=1S/C18H11F3O/c1-2-17(22,18(19,20)21)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h1,3-11,22H
InChIKey
CNRAVYWIDSZYOR-UHFFFAOYSA-N
Canonic Smiles
C#CC(C(F)(F)F)(c1c2ccccc2cc2c1cccc2)O
Isomeric Smiles
OC(c1c2ccccc2cc2ccccc12)(C#C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.275174
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.351492
LogD (pH = 7.4)
4.3458195
Log P
4.3515644
Molar Refractivity
78.3644
Polarizability
31.269123
Polar Surface Area
20.23
Rotatable Bonds
2
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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