Molecule

ID:3509

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₇O₈S
Molecular Mass
433.39706
Exact Mass
433.1015816
Charge
0
InChI
InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9-,13-/m1/s1
InChIKey
HQXFJGONGJPTLZ-FLNYCXGNSA-N
Canonic Smiles
OC[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](CO)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
2.4243417
H Acceptors
13
H Donor
6
LogD (pH = 5.5)
-5.0560255
LogD (pH = 7.4)
-4.9651203
Log P
-4.9759417
Molar Refractivity
93.686
Polarizability
37.947083
Polar Surface Area
238.03
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.63
LOG S
-1.84
Solubility (Water)
6.31e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation