Molecule

ID:12295

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)9-2-3-10(11(8-9)14(15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
InChIKey
JYZGGQKQOOFWRN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N1CCNCC1)S(=O)(=O)C
Isomeric Smiles
N1(CCNCC1)c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
Provided by Enamine
CLogP
0.32
H Donor
1
Polar Surface Area
92.55
Rotatable Bonds
3
JChem
Log P
0.33
LogD (pH = 7.4)
-0.97
LogD (pH = 5.5)
-2.58
Rotatable Bonds
3
H Donor
1
H Acceptors
6
Polar Surface Area
92.55
Molar Refractivity
71
Polarizability
27.60
Acid pKa
16.21
Lipinski's Rule of Five
true
LOG S
-1.96
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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