Molecule

ID:18582

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂OS
Molecular Mass
184.25868
Exact Mass
184.06703401
Charge
0
InChI
InChI=1S/C8H12N2OS/c1-3-10(4-2)8-9-5-7(6-11)12-8/h5-6H,3-4H2,1-2H3
InChIKey
KMNXYBHVYDCCNC-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ncc(s1)C=O)CC
Isomeric Smiles
c1(ncc(s1)C=O)N(CC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.982831
LogD (pH = 7.4)
1.9828894
Log P
1.9828901
Molar Refractivity
51.0336
Polarizability
18.546606
Polar Surface Area
33.2
Rotatable Bonds
4
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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