Molecule

ID:44565

General Information
Structure
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c12-8(13)7-6-14-9(10-7)11-4-2-1-3-5-11/h6H,1-5H2,(H,12,13)
InChIKey
CTYVDXOBZLKERL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)N1CCCCC1
Isomeric Smiles
n1c(scc1C(=O)O)N1CCCCC1
Calculated Properties
JChem
Acid pKa
3.9244654
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7343047
LogD (pH = 7.4)
-0.8835621
Log P
2.318132
Molar Refractivity
54.1945
Polarizability
20.158352
Polar Surface Area
53.43
Rotatable Bonds
2
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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