Molecule

ID:16929

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂OS
Molecular Mass
234.31736
Exact Mass
234.08268408
Charge
0
InChI
InChI=1S/C12H14N2OS/c1-15-10-4-2-9(3-5-10)11-8-16-12(14-11)6-7-13/h2-5,8H,6-7,13H2,1H3
InChIKey
BSDHUSABSLTXMT-UHFFFAOYSA-N
Canonic Smiles
NCCc1scc(n1)c1ccc(cc1)OC
Isomeric Smiles
c1(c2ccc(cc2)OC)nc(sc1)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0341483
LogD (pH = 7.4)
-0.019388352
Log P
1.9433906
Molar Refractivity
64.9936
Polarizability
26.69846
Polar Surface Area
48.14
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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