Molecule

ID:1919

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₆O₆S
Molecular Mass
374.37292
Exact Mass
374.10085333
Charge
0
InChI
InChI=1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9+,12+/m0/s1
InChIKey
ONCSLXAPOGUODU-FNQQPIMXSA-N
Canonic Smiles
CCNS(=O)(=O)OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N
Isomeric Smiles
CCNS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
11.744459
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-2.1761978
LogD (pH = 7.4)
-2.0325944
Log P
-2.03037
Molar Refractivity
84.3681
Polarizability
33.74026
Polar Surface Area
174.71
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.32
LOG S
-1.85
Solubility (Water)
5.29e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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