Molecule

ID:44178

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClNO₃S
Molecular Mass
293.72552
Exact Mass
292.9913418
Charge
0
InChI
InChI=1S/C13H8ClNO3S/c14-10-1-4-12(5-2-10)19-13-6-3-11(15(17)18)7-9(13)8-16/h1-8H
InChIKey
TVVNZBSLUREFJN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1Sc1ccc(cc1)Cl)[N+](=O)[O-]
Isomeric Smiles
c1(c(ccc(c1)[N+](=O)[O-])Sc1ccc(cc1)Cl)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.4185266
LogD (pH = 7.4)
4.4185266
Log P
4.4185266
Molar Refractivity
77.4556
Polarizability
28.617672
Polar Surface Area
62.89
Rotatable Bonds
4
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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