Molecule

ID:96686

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇ClF₃NOS
Molecular Mass
317.7139896
Exact Mass
316.98889719
Charge
0
InChI
InChI=1S/C13H7ClF3NOS/c14-9-1-3-10(4-2-9)20-12-5-8(13(15,16)17)6-18-11(12)7-19/h1-7H
InChIKey
BTPJWXKAPZVNAA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ncc(cc1Sc1ccc(cc1)Cl)C(F)(F)F
Isomeric Smiles
n1c(c(cc(c1)C(F)(F)F)Sc1ccc(cc1)Cl)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.8131614
LogD (pH = 7.4)
4.81326
Log P
4.8132615
Molar Refractivity
73.5625
Polarizability
27.014105
Polar Surface Area
29.96
Rotatable Bonds
4
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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