Molecule

ID:39957

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀F₃NO₃S
Molecular Mass
341.3050096
Exact Mass
341.03334885
Charge
0
InChI
InChI=1S/C15H10F3NO3S/c16-15(17,18)12-3-1-2-11(6-12)9-23-14-5-4-10(8-20)7-13(14)19(21)22/h1-8H,9H2
InChIKey
AOIPZEHALCKGIL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])SCc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(cc(c1)CSc1c(cc(cc1)C=O)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.752493
LogD (pH = 7.4)
4.752493
Log P
4.752493
Molar Refractivity
83.3611
Polarizability
29.740612
Polar Surface Area
62.89
Rotatable Bonds
6
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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