Molecule

ID:96583

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄Cl₂F₃N₅O₂S
Molecular Mass
480.2915696
Exact Mass
479.01973573
Charge
0
InChI
InChI=1S/C17H14Cl2F3N5O2S/c18-12-2-1-11(8-14(12)27(28)29)24-16(30)26-5-3-25(4-6-26)15-13(19)7-10(9-23-15)17(20,21)22/h1-2,7-9H,3-6H2,(H,24,30)
InChIKey
DKXFJIRKNBGMSL-UHFFFAOYSA-N
Canonic Smiles
S=C(N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F)Nc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1Cl)NC(=S)N1CCN(c2ncc(cc2Cl)C(F)(F)F)CC1)[O-]
Calculated Properties
JChem
Acid pKa
9.133523
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.3511057
LogD (pH = 7.4)
5.347975
Log P
5.3555794
Molar Refractivity
114.9952
Polarizability
41.320408
Polar Surface Area
77.22
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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