Molecule

ID:21968

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₄S
Molecular Mass
299.34608
Exact Mass
299.09397704
Charge
0
InChI
InChI=1S/C12H17N3O4S/c1-20(18,19)12-9-10(15(16)17)3-4-11(12)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3
InChIKey
RIQWXZCLRXSYCR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)C)N1CCNCCC1
Isomeric Smiles
c1c(cc(c(c1)N1CCCNCC1)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.64839
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.7570086
LogD (pH = 7.4)
-1.5301654
Log P
0.3856138
Molar Refractivity
77.4357
Polarizability
29.39027
Polar Surface Area
95.23
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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