Molecule

ID:8474

General Information
Structure
Molecular Formula
C₁₄H₁₀F₃NO₃S
Molecular Mass
329.2943096
Exact Mass
329.03334885
Charge
0
InChI
InChI=1S/C14H10F3NO3S/c1-22-11-5-3-10(4-6-11)21-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
InChIKey
MOLUCNREGWWLAW-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)Oc1ccc(cc1)SC)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.919583
LogD (pH = 7.4)
4.919583
Log P
4.919583
Molar Refractivity
78.3561
Polarizability
28.574118
Polar Surface Area
55.05
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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