Molecule

ID:96091

General Information
Structure
Molecular Formula
C₁₃H₁₆ClFO
Molecular Mass
242.7169432
Exact Mass
242.08737103
Charge
0
InChI
InChI=1S/C13H16ClFO/c1-2-3-4-5-9-12(16)13-10(14)7-6-8-11(13)15/h6-8H,2-5,9H2,1H3
InChIKey
BZSMJIVNBJYICD-UHFFFAOYSA-N
Canonic Smiles
CCCCCCC(=O)c1c(F)cccc1Cl
Isomeric Smiles
O=C(c1c(cccc1Cl)F)CCCCCC
Calculated Properties
JChem
Acid pKa
15.856331
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.7564507
LogD (pH = 7.4)
4.7564507
Log P
4.7564507
Molar Refractivity
64.5129
Polarizability
24.826662
Polar Surface Area
17.07
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
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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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