Molecule

ID:24533

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂S
Molecular Mass
234.36042
Exact Mass
234.11906959
Charge
0
InChI
InChI=1S/C13H18N2S/c14-12-15-11(7-16-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2,(H2,14,15)
InChIKey
JVJWJUQLRDIVJV-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12(c3nc(sc3)N)CC3CC(C2)CC(C1)C3
Calculated Properties
JChem
Acid pKa
16.898878
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1577313
LogD (pH = 7.4)
3.2209816
Log P
3.221855
Molar Refractivity
65.7762
Polarizability
25.379442
Polar Surface Area
38.91
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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