Molecule

ID:117874

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂S
Molecular Mass
198.2422
Exact Mass
198.04629857
Charge
0
InChI
InChI=1S/C8H10N2O2S/c9-8-10-6-4(7(11)12)2-1-3-5(6)13-8/h4H,1-3H2,(H2,9,10)(H,11,12)
InChIKey
IQWIUYPFUVLKHL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCc2c1nc(s2)N
Isomeric Smiles
c12nc(sc2CCCC1C(=O)O)N
Calculated Properties
JChem
Acid pKa
3.3538473
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.17572466
LogD (pH = 7.4)
-1.1466229
Log P
0.27929825
Molar Refractivity
48.7283
Polarizability
18.267666
Polar Surface Area
76.21
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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