Molecule

ID:13136

General Information
Structure
Molecular Formula
C₈H₁₁N₃O₃S
Molecular Mass
229.25624
Exact Mass
229.05211223
Charge
0
InChI
InChI=1S/C8H11N3O3S/c1-2-4(7(13)14)15-8-10-5(9)3-6(12)11-8/h3-4H,2H2,1H3,(H,13,14)(H3,9,10,11,12)
InChIKey
KDVULTCYNHIFAD-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Sc1nc(=O)cc([nH]1)N
Isomeric Smiles
c1c([nH]c(nc1=O)SC(C(=O)O)CC)N
Calculated Properties
JChem
Acid pKa
3.9135516
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.3244388
LogD (pH = 7.4)
-2.9414866
Log P
0.1815561
Molar Refractivity
65.2551
Polarizability
21.301847
Polar Surface Area
104.78
Rotatable Bonds
4
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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