Molecule

ID:1981

General Information
Structure
Molecular Formula
C₁₅H₂₅N₇O₇S₂
Molecular Mass
479.5317
Exact Mass
479.12568818
Charge
0
InChI
InChI=1S/C15H25N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,13,15,23-24H,2-4,16-17H2,1H3,(H,18,19)(H,21,25)/t7-,8+,10+,11-,13+,15-/m1/s1
InChIKey
SQDXXTAOGLOMRP-JJWYTCDVSA-N
Canonic Smiles
CSCC[C@H](C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)N1C=NC2=C(NC=N[C@@H]12)N)N
Isomeric Smiles
CSCC[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C(N)NC=N[C@@H]12
Calculated Properties
JChem
Acid pKa
2.7845378
H Acceptors
13
H Donor
6
LogD (pH = 5.5)
-4.4461236
LogD (pH = 7.4)
-4.45815
Log P
-4.421626
Molar Refractivity
118.8962
Polarizability
43.747536
Polar Surface Area
214.19
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.62
LOG S
-1.99
Solubility (Water)
4.92e+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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