Molecule

ID:41695

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈F₃NO
Molecular Mass
321.3368296
Exact Mass
321.13404886
Charge
0
InChI
InChI=1S/C18H18F3NO/c1-22-15-10-6-5-9-14(15)17(23,18(19,20)21)16(22)12-11-13-7-3-2-4-8-13/h2-10,16,23H,11-12H2,1H3
InChIKey
ISPQSQMCJJXWFH-UHFFFAOYSA-N
Canonic Smiles
CN1c2ccccc2C(C1CCc1ccccc1)(O)C(F)(F)F
Isomeric Smiles
c1cc2c(cc1)C(C(N2C)CCc1ccccc1)(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.126272
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5985065
LogD (pH = 7.4)
4.597703
Log P
4.598517
Molar Refractivity
83.9822
Polarizability
31.075386
Polar Surface Area
23.47
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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