Molecule

ID:90568

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c12-15(13,9-2-1-3-10-8-9)11-4-6-14-7-5-11/h1-3,8H,4-7H2
InChIKey
BYBGTJZHRACDCL-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1cccnc1)N1CCOCC1
Isomeric Smiles
S(=O)(=O)(c1cccnc1)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.40955904
LogD (pH = 7.4)
-0.40954435
Log P
-0.40954417
Molar Refractivity
54.9269
Polarizability
22.1077
Polar Surface Area
59.5
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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