Molecule

ID:129478

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₁₀S₂
Molecular Mass
425.43136
Exact Mass
425.04503781
Charge
0
InChI
InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1
InChIKey
WWBNBPSEKLOHJU-LPUQOGTASA-N
Canonic Smiles
OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(O)cc2)[C@@H]1O
Calculated Properties
JChem
Acid pKa
-3.657639
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-3.204252
LogD (pH = 7.4)
-3.207641
Log P
-2.5786884
Molar Refractivity
92.1279
Polarizability
37.639797
Polar Surface Area
186.34
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