Molecule

ID:21967

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₄S
Molecular Mass
285.3195
Exact Mass
285.07832698
Charge
0
InChI
InChI=1S/C11H15N3O4S/c1-19(17,18)11-8-9(14(15)16)2-3-10(11)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
InChIKey
AQMYFSROMSEUNO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)C)N1CCNCC1
Isomeric Smiles
c1c(cc(c(c1)N1CCNCC1)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Polarizability
27.563583
Polar Surface Area
95.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
Acid pKa
19.648216
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.493117
LogD (pH = 7.4)
-0.8264037
Log P
0.32565406
Molar Refractivity
72.5703
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
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References
Bioactivity
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