Molecule

ID:42189

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂S
Molecular Mass
245.29694
Exact Mass
245.0510496
Charge
0
InChI
InChI=1S/C13H11NO2S/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
BNRRWFHXFMJHDW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1SCc1ccccc1
Isomeric Smiles
c1ccc(c(c1)SCc1ccccc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1621423
LogD (pH = 7.4)
4.1621423
Log P
4.1621423
Molar Refractivity
70.8034
Polarizability
26.669682
Polar Surface Area
45.82
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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