Molecule

ID:3059

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₇O₇S
Molecular Mass
417.39766
Exact Mass
417.10666698
Charge
0
InChI
InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6-,8-,9+,13+/m0/s1
InChIKey
CWWYMWDIYBJVLP-KOMLLWLHSA-N
Canonic Smiles
O=C([C@@H](N)C)NS(=O)(=O)OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N
Isomeric Smiles
C[C@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
2.4419038
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
-4.0031676
LogD (pH = 7.4)
-3.9095564
Log P
-3.9150245
Molar Refractivity
92.1423
Polarizability
37.244293
Polar Surface Area
217.8
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.36
LOG S
-1.96
Solubility (Water)
4.58e+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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