Molecule

ID:52482

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂OS
Molecular Mass
196.26938
Exact Mass
196.06703401
Charge
0
InChI
InChI=1S/C9H12N2OS/c1-6-3-4-8(12-2)7(5-6)11-9(10)13/h3-5H,1-2H3,(H3,10,11,13)
InChIKey
IPKUQBKZOAIUOC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=S)N)C
Isomeric Smiles
N(C(=S)N)c1c(ccc(c1)C)OC
Calculated Properties
JChem
Acid pKa
11.022434
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.1230292
LogD (pH = 7.4)
2.1229322
Log P
2.1230304
Molar Refractivity
59.093
Polarizability
22.157928
Polar Surface Area
47.28
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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