Molecule

ID:115741

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂S
Molecular Mass
227.28342
Exact Mass
227.07284767
Charge
0
InChI
InChI=1S/C9H13N3O2S/c13-15(14,9-2-1-3-11-8-9)12-6-4-10-5-7-12/h1-3,8,10H,4-7H2
InChIKey
IJCSWJUPKXRQBR-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1cccnc1)N1CCNCC1
Isomeric Smiles
S(=O)(=O)(N1CCNCC1)c1cnccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.388631
LogD (pH = 7.4)
-0.9255628
Log P
-0.72697204
Molar Refractivity
56.6078
Polarizability
22.902786
Polar Surface Area
62.3
Rotatable Bonds
1
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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