Molecule

ID:41867

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂OS
Molecular Mass
182.2428
Exact Mass
182.05138395
Charge
0
InChI
InChI=1S/C8H10N2OS/c1-12-7-5-3-2-4-6(7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
InChIKey
KTPHBJHTENOTCQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccccc1SC
Isomeric Smiles
c1(C(=O)NN)c(SC)cccc1
Calculated Properties
JChem
Acid pKa
13.881537
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1548165
LogD (pH = 7.4)
1.1556172
Log P
1.1556276
Molar Refractivity
52.3794
Polarizability
19.473413
Polar Surface Area
55.12
Rotatable Bonds
2
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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