Molecule

ID:115484

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-14-10-4-2-9(3-5-10)8-13-7-6-12-11(13)15/h2-7H,8H2,1H3,(H,12,15)
InChIKey
MKYOHTKSEDVAKU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cn1ccnc1S
Isomeric Smiles
c1(n(ccn1)Cc1ccc(cc1)OC)S
Calculated Properties
JChem
Acid pKa
7.9451118
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2039254
LogD (pH = 7.4)
2.3144078
Log P
2.422711
Molar Refractivity
62.4684
Polarizability
24.074354
Polar Surface Area
27.05
Rotatable Bonds
3
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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