Molecule

ID:39980

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆ClF₃N₂O₂S
Molecular Mass
334.7014496
Exact Mass
333.97906078
Charge
0
InChI
InChI=1S/C12H6ClF3N2O2S/c13-8-4-6(12(14,15)16)5-18-10(8)21-9-7(11(19)20)2-1-3-17-9/h1-5H,(H,19,20)
InChIKey
VLGROHDCHOAOOQ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1Sc1ncccc1C(=O)O)C(F)(F)F
Isomeric Smiles
c1(Sc2ncc(cc2Cl)C(F)(F)F)c(C(=O)O)cccn1
Calculated Properties
JChem
Acid pKa
3.6386974
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1928554
LogD (pH = 7.4)
0.7243297
Log P
4.055042
Molar Refractivity
73.09
Polarizability
26.804665
Polar Surface Area
63.08
Rotatable Bonds
4
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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