Molecule

ID:128482

General Information
Structure
Molecular Formula
C₁₇H₃₀N₂O₁₂S
Molecular Mass
486.4913
Exact Mass
486.15194541
Charge
0
InChI
InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10?,11-,12+,13+,14+,15?,17+/m0/s1
InChIKey
MQBCDKMPXVYCGO-MGQAWMCHSA-N
Canonic Smiles
SC[C@@H](C(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)OC1[C@H](O)[C@H](O)C([C@@H]([C@H]1O)O)O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)CO)O)O
Calculated Properties
JChem
Acid pKa
9.952869
H Acceptors
12
H Donor
11
LogD (pH = 5.5)
-6.3288617
LogD (pH = 7.4)
-6.3299737
Log P
-6.3288474
Molar Refractivity
104.3133
Polarizability
42.9566
Polar Surface Area
238.5
Rotatable Bonds
7
Lipinski's Rule of Five
false
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