Molecule

ID:43737

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₄S
Molecular Mass
271.29292
Exact Mass
271.06267691
Charge
0
InChI
InChI=1S/C10H13N3O4S/c14-13(15)9-3-1-2-4-10(9)18(16,17)12-7-5-11-6-8-12/h1-4,11H,5-8H2
InChIKey
DBCUQKKNQBCTBB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1S(=O)(=O)N1CCNCC1
Isomeric Smiles
N1(CCNCC1)S(=O)(=O)c1c(cccc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2309594
LogD (pH = 7.4)
0.23209408
Log P
0.43068454
Molar Refractivity
66.0894
Polarizability
25.738976
Polar Surface Area
95.23
Rotatable Bonds
2
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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