Molecule

ID:36467

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂S
Molecular Mass
246.37112
Exact Mass
246.11906959
Charge
0
InChI
InChI=1S/C14H18N2S/c1-10-5-6-12(9-11(10)2)16-8-7-14(3,4)15-13(16)17/h5-9H,1-4H3,(H,15,17)
InChIKey
JSOZCBAMEAQBNG-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccc(c(c1)C)C
Isomeric Smiles
C1(=NC(C=CN1c1cc(c(cc1)C)C)(C)C)S
Calculated Properties
JChem
Acid pKa
7.0233483
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2738647
LogD (pH = 7.4)
4.0588503
Log P
4.4052587
Molar Refractivity
77.3964
Polarizability
28.900745
Polar Surface Area
15.6
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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