Molecule

ID:40591

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O₃S
Molecular Mass
240.27888
Exact Mass
240.05686325
Charge
0
InChI
InChI=1S/C10H12N2O3S/c1-15-9-5-3-8(4-6-9)11-10(16-2)7-12(13)14/h3-7,11H,1-2H3/b10-7-
InChIKey
KTGOPTAYWAHLCN-YFHOEESVSA-N
Canonic Smiles
COc1ccc(cc1)N/C(=C/[N+](=O)[O-])/SC
Isomeric Smiles
[N+](=O)(/C=C(/Nc1ccc(cc1)OC)\SC)[O-]
Calculated Properties
JChem
Acid pKa
11.185609
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3890314
LogD (pH = 7.4)
2.3889647
Log P
2.3890324
Molar Refractivity
74.7677
Polarizability
24.274574
Polar Surface Area
67.08
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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