Molecule

ID:129904

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₅S
Molecular Mass
260.26698
Exact Mass
260.04669249
Charge
0
InChI
InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1
InChIKey
FVRDYQYEVDDKCR-DBRKOABJSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1scc(n1)C(=O)N
Isomeric Smiles
O=C(c1nc(sc1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO)N
Calculated Properties
JChem
LogD (pH = 7.4)
-2.03
LogD (pH = 5.5)
-2.03
Log P
-2.03
Rotatable Bonds
3
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
12.55
Polar Surface Area
125.90
Polarizability
23.94
Molar Refractivity
56.53
LOG S
-0.61
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation