Molecule

ID:116207

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-7-5-8(3-4-10(7)14-2)9-6-15-11(12)13-9/h3-6H,1-2H3,(H2,12,13)
InChIKey
LSSLSLIGEXNGHL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C)c1csc(n1)N
Isomeric Smiles
n1c(csc1N)c1cc(c(cc1)OC)C
Calculated Properties
JChem
Acid pKa
16.708979
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8605497
LogD (pH = 7.4)
2.8759878
Log P
2.8761885
Molar Refractivity
61.7087
Polarizability
24.457409
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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