Molecule

ID:118593

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂OS
Molecular Mass
234.31736
Exact Mass
234.08268408
Charge
0
InChI
InChI=1S/C12H14N2OS/c1-15-8-7-14-11(9-13-12(14)16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)
InChIKey
CIWBQSOXOQEBPO-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(c[nH]c1=S)c1ccccc1
Isomeric Smiles
n1(c(=S)[nH]cc1c1ccccc1)CCOC
Calculated Properties
JChem
Acid pKa
10.231444
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.996592
LogD (pH = 7.4)
1.9960079
Log P
1.9965996
Molar Refractivity
69.9588
Polarizability
26.89273
Polar Surface Area
24.5
Rotatable Bonds
4
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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