Molecule

ID:1367

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁ClF₄N₂S
Molecular Mass
386.7942528
Exact Mass
386.02675992
Charge
0
InChI
InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
InChIKey
IKMPWMZBZSAONZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)C(=NCC(=S)N2CC(F)(F)F)c1ccccc1F
Isomeric Smiles
Clc1cc2c(N(CC(F)(F)F)C(=S)CN=C2c2c(F)cccc2)cc1
Calculated Properties
JChem
Acid pKa
18.925508
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.0632186
LogD (pH = 7.4)
5.0637474
Log P
5.0637546
Molar Refractivity
93.4693
Polarizability
34.48161
Polar Surface Area
15.6
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.76
LOG S
-5.22
Solubility (Water)
2.31e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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