Molecule

ID:319

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄F₃N₃O₄S₂
Molecular Mass
421.4145696
Exact Mass
421.0377826
Charge
0
InChI
InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)
InChIKey
HDWIHXWEUNVBIY-UHFFFAOYSA-N
Canonic Smiles
O=S1(=O)NC(Cc2ccccc2)Nc2c1cc(c(c2)C(F)(F)F)S(=O)(=O)N
Isomeric Smiles
S1(=O)(=O)NC(Nc2c1cc(S(=O)(=O)N)c(c2)C(F)(F)F)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.043274
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.6982855
LogD (pH = 7.4)
1.6896976
Log P
1.698396
Molar Refractivity
93.6846
Polarizability
35.91275
Polar Surface Area
118.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.83
LOG S
-3.29
Solubility (Water)
2.14e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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