Molecule

ID:60267

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂S
Molecular Mass
198.2422
Exact Mass
198.04629857
Charge
0
InChI
InChI=1S/C8H10N2O2S/c1-4-6(7(11)12)13-8(9-4)10-5-2-3-5/h5H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKey
MSFNCZKXXFXTHP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(nc1C)NC1CC1
Isomeric Smiles
c1(sc(nc1C)NC1CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9025297
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4397452
LogD (pH = 7.4)
-2.042776
Log P
1.1760237
Molar Refractivity
49.7765
Polarizability
18.264366
Polar Surface Area
62.22
Rotatable Bonds
3
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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