Molecule

ID:98780

General Information
Structure
Molecular Formula
C₆H₃ClF₃NOS
Molecular Mass
229.6073296
Exact Mass
228.95759706
Charge
0
InChI
InChI=1S/C6H3ClF3NOS/c1-2-11-4(6(8,9)10)3(13-2)5(7)12/h1H3
InChIKey
WNJINNZMSVNKJD-UHFFFAOYSA-N
Canonic Smiles
Cc1sc(c(n1)C(F)(F)F)C(=O)Cl
Isomeric Smiles
s1c(c(C(F)(F)F)nc1C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.342154
LogD (pH = 7.4)
2.342154
Log P
2.342154
Molar Refractivity
42.2076
Polarizability
15.385327
Polar Surface Area
29.96
Rotatable Bonds
2
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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