Molecule

ID:2409

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₇O₇S₂
Molecular Mass
449.46266
Exact Mass
449.07873798
Charge
0
InChI
InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9-,13-/m1/s1
InChIKey
FTSDEWPMACCNGN-FLNYCXGNSA-N
Canonic Smiles
SC[C@H](C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)N
Isomeric Smiles
N[C@H](CS)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
2.4297006
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-3.9570732
LogD (pH = 7.4)
-3.86756
Log P
-3.872936
Molar Refractivity
99.8686
Polarizability
40.297165
Polar Surface Area
217.8
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.34
LOG S
-2.25
Solubility (Water)
2.52e+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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