Molecule

ID:9558

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClF₃N₂O₃S₂
Molecular Mass
442.9039296
Exact Mass
442.03994679
Charge
0
InChI
InChI=1S/C9H12O3S.C7H6ClF3N2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-14(12)6-5(7(9,10)11)2-4(8)3-13-6/h4-5H,1-3H3,(H,10,11,12);2-3,12H,1H3
InChIKey
JLXKQLRHVQMYGD-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)C)S(=O)(=O)[O-].Clc1cnc(c(c1)C(F)(F)F)S(=[NH2+])C
Isomeric Smiles
c1(cnc(c(c1)C(F)(F)F)S(=[NH2+])C)Cl.c1(cc(cc(c1S(=O)(=O)[O-])C)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.487111
LogD (pH = 7.4)
1.5767292
Log P
1.5780002
Molar Refractivity
53.1959
Polarizability
19.105656
Polar Surface Area
38.48
Rotatable Bonds
3
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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