Molecule

ID:31471

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂OS
Molecular Mass
234.31736
Exact Mass
234.08268408
Charge
0
InChI
InChI=1S/C12H14N2OS/c1-7-5-11(15-3)8(2)4-9(7)10-6-16-12(13)14-10/h4-6H,1-3H3,(H2,13,14)
InChIKey
KSMXEXXVHWOJAH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(cc1C)c1csc(n1)N
Isomeric Smiles
n1c(c2cc(c(cc2C)OC)C)csc1N
Calculated Properties
JChem
Acid pKa
16.706724
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.374199
LogD (pH = 7.4)
3.3894122
Log P
3.3896098
Molar Refractivity
66.7499
Polarizability
26.22228
Polar Surface Area
48.14
Rotatable Bonds
2
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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