Molecule

ID:27284

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂OS
Molecular Mass
184.25868
Exact Mass
184.06703401
Charge
0
InChI
InChI=1S/C8H12N2OS/c1-2-3-7-4-6(5-12-7)8(11)10-9/h4-5H,2-3,9H2,1H3,(H,10,11)
InChIKey
BMMHKZYRYCKHCA-UHFFFAOYSA-N
Canonic Smiles
CCCc1scc(c1)C(=O)NN
Isomeric Smiles
c1(cc(sc1)CCC)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.522982
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8420829
LogD (pH = 7.4)
1.8428408
Log P
1.8428506
Molar Refractivity
50.9076
Polarizability
18.719946
Polar Surface Area
55.12
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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