Molecule

ID:44209

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂OS
Molecular Mass
234.31736
Exact Mass
234.08268408
Charge
0
InChI
InChI=1S/C12H14N2OS/c1-8(2)7-14-11(15)9-5-3-4-6-10(9)13-12(14)16/h3-6,8H,7H2,1-2H3,(H,13,16)
InChIKey
RFGUKOKQKYFARZ-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1c(=S)[nH]c2c(c1=O)cccc2)C
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cccc2)CC(C)C
Calculated Properties
JChem
Acid pKa
5.3994737
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.4270532
LogD (pH = 7.4)
2.5272734
Log P
3.7547965
Molar Refractivity
70.4079
Polarizability
26.210363
Polar Surface Area
32.34
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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