Molecule

ID:6621

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO₄S
Molecular Mass
281.2084496
Exact Mass
280.99696334
Charge
0
InChI
InChI=1S/C9H6F3NO4S/c10-9(11,12)5-1-2-7(18-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15)
InChIKey
UKWVKDJZWQVZEH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1cc(cc(c1SCC(=O)O)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.0740328
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.19129121
LogD (pH = 7.4)
-0.8791705
Log P
2.5859451
Molar Refractivity
58.3475
Polarizability
21.006668
Polar Surface Area
83.12
Rotatable Bonds
5
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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