Molecule

ID:21970

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₄S
Molecular Mass
299.34608
Exact Mass
299.09397704
Charge
0
InChI
InChI=1S/C12H17N3O4S/c1-9-8-14(6-5-13-9)11-4-3-10(15(16)17)7-12(11)20(2,18)19/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKey
FSLXLICOGROISX-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ccc(cc1S(=O)(=O)C)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)N1CC(NCC1)C)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.648178
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.1295102
LogD (pH = 7.4)
-0.49204677
Log P
0.74222904
Molar Refractivity
76.9891
Polarizability
29.390211
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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