Molecule

ID:17501

General Information
Structure
Molecular Formula
C₉H₁₂N₂O₃S
Molecular Mass
228.26818
Exact Mass
228.05686325
Charge
0
InChI
InChI=1S/C9H12N2O3S/c12-7(13)5-6-8(14)10-9(15-6)11-3-1-2-4-11/h6H,1-5H2,(H,12,13)
InChIKey
KIWYWSBEVWIDJI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1SC(=NC1=O)N1CCCC1
Isomeric Smiles
C1(=NC(=O)C(S1)CC(=O)O)N1CCCC1
Calculated Properties
JChem
Acid pKa
2.6467488
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.5569627
LogD (pH = 7.4)
-5.777809
Log P
0.21229587
Molar Refractivity
55.6584
Polarizability
21.503551
Polar Surface Area
69.97
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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