Molecule

ID:130316

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₄O₆S
Molecular Mass
346.35952
Exact Mass
346.09470532
Charge
0
InChI
InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
InChIKey
UNAHYJYOSSSJHH-UHFFFAOYSA-N
Canonic Smiles
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC
Isomeric Smiles
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
2.32
LogD (pH = 5.5)
2.33
Log P
2.33
Rotatable Bonds
8
H Donor
1
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
9.55
Polar Surface Area
149.68
Polarizability
32.36
Molar Refractivity
83.83
LOG S
-4.02
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
References
Bioactivity
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