Molecule

ID:40027

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂S
Molecular Mass
198.2422
Exact Mass
198.04629857
Charge
0
InChI
InChI=1S/C8H10N2O2S/c1-6(7-4-3-5-13-7)9-10-8(11)12-2/h3-5H,1-2H3,(H,10,11)/b9-6+
InChIKey
SASRIILNMYDXHF-RMKNXTFCSA-N
Canonic Smiles
COC(=O)N/N=C(/c1cccs1)\C
Isomeric Smiles
N(=C(\c1sccc1)/C)/NC(=O)OC
Calculated Properties
JChem
Acid pKa
10.5873785
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4862738
LogD (pH = 7.4)
1.4860281
Log P
1.4862779
Molar Refractivity
49.8973
Polarizability
19.041145
Polar Surface Area
50.69
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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