Molecule

ID:35962

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂OS
Molecular Mass
248.34394
Exact Mass
248.09833414
Charge
0
InChI
InChI=1S/C13H16N2OS/c1-13(2)7-8-15(12(17)14-13)10-5-4-6-11(9-10)16-3/h4-9H,1-3H3,(H,14,17)
InChIKey
ZVMIGZIYLQTBOU-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)N1C=CC(N=C1S)(C)C
Isomeric Smiles
C1(=NC(C=CN1c1cc(OC)ccc1)(C)C)S
Calculated Properties
JChem
Acid pKa
6.8130774
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2044222
LogD (pH = 7.4)
2.720206
Log P
3.2243836
Molar Refractivity
73.7772
Polarizability
27.870024
Polar Surface Area
24.83
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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