Molecule

ID:114788

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O₂S
Molecular Mass
229.2993
Exact Mass
229.08849774
Charge
0
InChI
InChI=1S/C9H15N3O2S/c1-3-12(4-2)15(13,14)8-5-6-9(10)11-7-8/h5-7H,3-4H2,1-2H3,(H2,10,11)
InChIKey
XRGXNSPBNZUGNI-UHFFFAOYSA-N
Canonic Smiles
CCN(S(=O)(=O)c1ccc(nc1)N)CC
Isomeric Smiles
S(=O)(=O)(c1cnc(cc1)N)N(CC)CC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.28746292
LogD (pH = 7.4)
0.2880957
Log P
0.2881038
Molar Refractivity
60.3635
Polarizability
23.246601
Polar Surface Area
76.29
Rotatable Bonds
3
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
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References
Bioactivity
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