Molecule

ID:116149

General Information
Structure
Molecular Formula
C₉H₁₃N₃O₂S
Molecular Mass
227.28342
Exact Mass
227.07284767
Charge
0
InChI
InChI=1S/C9H13N3O2S/c1-2-14-9(13)12-8-11-6-3-4-10-5-7(6)15-8/h10H,2-5H2,1H3,(H,11,12,13)
InChIKey
CDMVCUJRGZWXEC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Nc1nc2c(s1)CNCC2
Isomeric Smiles
c1(nc2c(s1)CNCC2)NC(=O)OCC
Calculated Properties
JChem
Acid pKa
12.116627
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2014048
LogD (pH = 7.4)
0.5329747
Log P
1.2905983
Molar Refractivity
57.7388
Polarizability
21.855425
Polar Surface Area
63.25
Rotatable Bonds
3
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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