Molecule

ID:104408

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₂O₆S
Molecular Mass
334.38858
Exact Mass
334.11985743
Charge
0
InChI
InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
OSZNNLWOYWAHSS-UHFFFAOYSA-M
Canonic Smiles
O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C.COS(=O)(=O)[O-]
Isomeric Smiles
COS(=O)(=O)[O-].CN(C)C(=O)Oc1cc(ccc1)[N+](C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-2.2459824
LogD (pH = 7.4)
-2.2459824
Log P
-2.2459824
Molar Refractivity
75.2818
Polarizability
24.687561
Polar Surface Area
29.54
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
No Data Available
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Molecule Details
References
Bioactivity
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