Molecule

ID:104309

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₃S
Molecular Mass
269.3201
Exact Mass
269.08341236
Charge
0
InChI
InChI=1S/C11H15N3O3S/c1-18-7-6-10(12)11(15)13-8-2-4-9(5-3-8)14(16)17/h2-5,10H,6-7,12H2,1H3,(H,13,15)/t10-/m0/s1
InChIKey
PLBWRAWSHVJPTL-JTQLQIEISA-N
Canonic Smiles
CSCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])N
Isomeric Smiles
CSCC[C@H](N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.698904
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1247325
LogD (pH = 7.4)
0.53828406
Log P
1.4470031
Molar Refractivity
73.188
Polarizability
27.212461
Polar Surface Area
100.94
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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