Molecule

ID:100462

General Information
Structure
MolImage
Molecular Formula
C₈H₃ClF₃NOS
Molecular Mass
253.6287296
Exact Mass
252.95759706
Charge
0
InChI
InChI=1S/C8H3ClF3NOS/c9-6-3-5(13-4-14)1-2-7(6)15-8(10,11)12/h1-3H
InChIKey
QRTGGBWQVAPQNT-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(c(c1)Cl)SC(F)(F)F
Isomeric Smiles
S(c1c(cc(cc1)N=C=O)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.455572
LogD (pH = 7.4)
4.455572
Log P
4.455572
Molar Refractivity
52.9203
Polarizability
19.024431
Polar Surface Area
29.43
Rotatable Bonds
3
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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