Molecule

ID:21963

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₄S
Molecular Mass
299.34608
Exact Mass
299.09397704
Charge
0
InChI
InChI=1S/C12H17N3O4S/c1-2-20(18,19)10-3-4-11(12(9-10)15(16)17)14-7-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3
InChIKey
HVFQLLOLGPDWPX-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNCC1
Isomeric Smiles
c1c(cc(c(c1)N1CCNCC1)[N+](=O)[O-])S(=O)(=O)CC
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.9711115
LogD (pH = 7.4)
-0.2983149
Log P
0.83465123
Molar Refractivity
77.2359
Polarizability
29.390541
Polar Surface Area
95.23
Rotatable Bonds
4
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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