Molecule

ID:78991

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂OS
Molecular Mass
182.2428
Exact Mass
182.05138395
Charge
0
InChI
InChI=1S/C8H10N2OS/c1-2-12-8-6(7(9)11)4-3-5-10-8/h3-5H,2H2,1H3,(H2,9,11)
InChIKey
YSSWIQWINOZESS-UHFFFAOYSA-N
Canonic Smiles
CCSc1ncccc1C(=O)N
Isomeric Smiles
n1c(c(ccc1)C(=O)N)SCC
Calculated Properties
JChem
Acid pKa
12.966752
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0816514
LogD (pH = 7.4)
1.081916
Log P
1.0819184
Molar Refractivity
50.8497
Polarizability
19.01688
Polar Surface Area
55.98
Rotatable Bonds
3
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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