Molecule

ID:131492

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₃O₉S
Molecular Mass
369.34826
Exact Mass
369.0842002
Charge
0
InChI
InChI=1S/C10H15N3O5.CH4O4S/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9;1-5-6(2,3)4/h2-3,5,7-9,11,14-16H,4H2,1H3;1H3,(H,2,3,4)/t5-,7-,8-,9-;/m1./s1
InChIKey
MGSZKGKDQZQWAQ-BKZSBQMKSA-N
Canonic Smiles
COS(=O)(=O)O.OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)n(c1=O)C
Isomeric Smiles
Cn1c(=N)ccn(c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O.COS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
12.553833
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.8446519
LogD (pH = 7.4)
-1.8173999
Log P
-1.8170379
Molar Refractivity
69.9343
Polarizability
23.29661
Polar Surface Area
117.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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