Molecule

ID:5261

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇Cl₂F₃N₂O₆S
Molecular Mass
459.1813896
Exact Mass
457.93539697
Charge
0
InChI
InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
InChIKey
INAZPZCJNPPHGV-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1(cc(c(cc1C)S(=O)(=O)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cl)Cl
Calculated Properties
JChem
Acid pKa
18.104015
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
5.407408
LogD (pH = 7.4)
5.407408
Log P
5.407408
Molar Refractivity
94.8641
Polarizability
35.404453
Polar Surface Area
125.78
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.43
LOG S
-6.24
Solubility (Water)
2.66e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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