Molecule

ID:18002

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂OS
Molecular Mass
234.31736
Exact Mass
234.08268408
Charge
0
InChI
InChI=1S/C12H14N2OS/c1-3-8-4-5-11(15-2)9(6-8)10-7-16-12(13)14-10/h4-7H,3H2,1-2H3,(H2,13,14)
InChIKey
DEYAQVTUHVQVMG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1csc(n1)N)CC
Isomeric Smiles
c1(nc(sc1)N)c1c(ccc(c1)CC)OC
Calculated Properties
JChem
Acid pKa
16.643318
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3082566
LogD (pH = 7.4)
3.3205974
Log P
3.3207572
Molar Refractivity
66.3097
Polarizability
26.30791
Polar Surface Area
48.14
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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