Molecule

ID:96655

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClF₃N₅O₃S
Molecular Mass
465.8776696
Exact Mass
465.08492283
Charge
0
InChI
InChI=1S/C17H19ClF3N5O3S/c1-29-8-2-7-26-15(11-3-5-12(6-4-11)17(19,20)21)24-25-16(26)30-10-14(28)23-22-13(27)9-18/h3-6H,2,7-10H2,1H3,(H,22,27)(H,23,28)
InChIKey
RZQSUKXTWSAQAS-UHFFFAOYSA-N
Canonic Smiles
COCCCn1c(SCC(=O)NNC(=O)CCl)nnc1c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1(c(nnc1SCC(=O)NNC(=O)CCl)c1ccc(cc1)C(F)(F)F)CCCOC
Calculated Properties
JChem
Acid pKa
7.853306
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.6519214
LogD (pH = 7.4)
1.5397146
Log P
1.6536715
Molar Refractivity
119.0156
Polarizability
40.522038
Polar Surface Area
98.14
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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