Molecule

ID:131943

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₆S
Molecular Mass
313.3263
Exact Mass
313.06200821
Charge
0
InChI
InChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(20-9)19-8-3-1-7(2-4-8)14-6-21/h1-4,9-13,15-18H,5H2
InChIKey
RWANFUZQWINQBY-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2ccc(cc2)N=C=S)C(C(C1O)O)O
Isomeric Smiles
c1cc(ccc1N=C=S)OC1C(C(C(C(O1)CO)O)O)O
Calculated Properties
JChem
Acid pKa
12.200142
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
0.42343524
LogD (pH = 7.4)
0.4234307
Log P
0.42343763
Molar Refractivity
77.2462
Polarizability
30.287663
Polar Surface Area
111.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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