Molecule

ID:31472

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂OS
Molecular Mass
248.34394
Exact Mass
248.09833414
Charge
0
InChI
InChI=1S/C13H16N2OS/c1-7-6-11(16-4)8(2)5-10(7)12-9(3)17-13(14)15-12/h5-6H,1-4H3,(H2,14,15)
InChIKey
GWWRAZUSAFMTCM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(cc1C)c1nc(sc1C)N
Isomeric Smiles
c1(nc(sc1C)N)c1cc(c(cc1C)OC)C
Calculated Properties
JChem
Acid pKa
17.66943
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9839325
LogD (pH = 7.4)
4.0347795
Log P
4.0354705
Molar Refractivity
71.8062
Polarizability
27.98388
Polar Surface Area
48.14
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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