Molecule

ID:19303

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c1-13-8-7(6-12)15-9(10-8)11-2-4-14-5-3-11/h6H,2-5H2,1H3
InChIKey
KYAFACCQZWQYTC-UHFFFAOYSA-N
Canonic Smiles
COc1nc(sc1C=O)N1CCOCC1
Isomeric Smiles
n1c(sc(c1OC)C=O)N1CCOCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.48756
LogD (pH = 7.4)
1.48756
Log P
1.48756
Molar Refractivity
57.3876
Polarizability
21.13707
Polar Surface Area
51.66
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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