Molecule

ID:35811

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂S
Molecular Mass
260.31158
Exact Mass
260.06194863
Charge
0
InChI
InChI=1S/C13H12N2O2S/c1-9-2-4-12(5-3-9)18-13-7-10(14)6-11(8-13)15(16)17/h2-8H,14H2,1H3
InChIKey
ULHRWSHZTLQPLA-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Sc2ccc(cc2)C)cc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(Sc2ccc(cc2)C)cc(c1)N)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7863965
LogD (pH = 7.4)
3.786474
Log P
3.786475
Molar Refractivity
75.8084
Polarizability
27.716532
Polar Surface Area
71.84
Rotatable Bonds
3
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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