Molecule

ID:133984

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/t9-,10-,11+,12-,13-/m1/s1
InChIKey
RWANFUZQWINQBY-UJPOAAIJSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2ccc(cc2)N=C=S)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
c1cc(ccc1N=C=S)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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