Molecule

ID:27848

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₃S
Molecular Mass
295.35738
Exact Mass
295.09906242
Charge
0
InChI
InChI=1S/C13H17N3O3S/c1-5-16-12(14-15-13(16)20)8-6-9(17-2)11(19-4)10(7-8)18-3/h6-7H,5H2,1-4H3,(H,15,20)
InChIKey
GSWUODWZESJTSQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)c1nnc(n1CC)S
Isomeric Smiles
n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)CC
Calculated Properties
JChem
Acid pKa
7.6693115
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8011396
LogD (pH = 7.4)
1.6257653
Log P
1.8040218
Molar Refractivity
90.8486
Polarizability
30.772408
Polar Surface Area
58.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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