Molecule

ID:14267

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂OS
Molecular Mass
232.30148
Exact Mass
232.06703401
Charge
0
InChI
InChI=1S/C12H12N2OS/c1-15-8-3-4-9-7(6-8)2-5-10-11(9)14-12(13)16-10/h3-4,6H,2,5H2,1H3,(H2,13,14)
InChIKey
RCVDCZOEHBRZGK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)CCc1c2nc(s1)N
Isomeric Smiles
c12c3c(CCc1cc(cc2)OC)sc(n3)N
Calculated Properties
JChem
Acid pKa
17.554575
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0169158
LogD (pH = 7.4)
3.0577753
Log P
3.0583234
Molar Refractivity
64.8858
Polarizability
25.485823
Polar Surface Area
48.14
Rotatable Bonds
1
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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