Molecule

ID:43612

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂OS
Molecular Mass
182.2428
Exact Mass
182.05138395
Charge
0
InChI
InChI=1S/C8H10N2OS/c9-10-8(11)7-4-5-2-1-3-6(5)12-7/h4H,1-3,9H2,(H,10,11)
InChIKey
PNALDFYPMMIOAR-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1sc2c(c1)CCC2
Isomeric Smiles
c1(sc2c(c1)CCC2)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.083677
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5797677
LogD (pH = 7.4)
1.5804085
Log P
1.5804168
Molar Refractivity
49.3297
Polarizability
17.930696
Polar Surface Area
55.12
Rotatable Bonds
1
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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