Molecule

ID:94502

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇ClF₃NO₂
Molecular Mass
289.6376896
Exact Mass
289.01174081
Charge
0
InChI
InChI=1S/C12H7ClF3NO2/c1-19-11(18)10-5-8(13)7-4-6(12(14,15)16)2-3-9(7)17-10/h2-5H,1H3
InChIKey
SKOHCGWHHULWAN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Cl)c2c(n1)ccc(c2)C(F)(F)F
Isomeric Smiles
n1c(cc(c2cc(ccc12)C(F)(F)F)Cl)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8021166
LogD (pH = 7.4)
3.802121
Log P
3.802121
Molar Refractivity
62.4111
Polarizability
24.432083
Polar Surface Area
39.19
Rotatable Bonds
3
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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