Molecule

ID:30838

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-6-7(8(12)13)14-9(10-6)11-4-2-3-5-11/h2-5H2,1H3,(H,12,13)
InChIKey
BDGXYESYCPEQEQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(nc1C)N1CCCC1
Isomeric Smiles
c1(sc(c(n1)C)C(=O)O)N1CCCC1
Calculated Properties
JChem
Acid pKa
3.8898041
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.13395053
LogD (pH = 7.4)
-1.4683645
Log P
1.7515224
Molar Refractivity
54.3411
Polarizability
20.083488
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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