Molecule

ID:34181

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂OS
Molecular Mass
232.30148
Exact Mass
232.06703401
Charge
0
InChI
InChI=1S/C12H12N2OS/c1-8-10(11(15)14-12(16)13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15,16)
InChIKey
DNEXCHUDIUXJAZ-UHFFFAOYSA-N
Canonic Smiles
Sc1nc(C)c(c(n1)O)Cc1ccccc1
Isomeric Smiles
c1(nc(nc(c1Cc1ccccc1)O)S)C
Calculated Properties
JChem
Acid pKa
8.938791
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3356297
LogD (pH = 7.4)
3.3236446
Log P
3.3357852
Molar Refractivity
67.3012
Polarizability
25.338634
Polar Surface Area
46.01
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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