Molecule

ID:60144

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c14-8-10-6-12-11(15)13(10)7-9-4-2-1-3-5-9/h1-6,14H,7-8H2,(H,12,15)
InChIKey
IIQWCVZBUKMFBS-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(n1Cc1ccccc1)S
Isomeric Smiles
n1(c(ncc1CO)S)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
8.045608
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6452132
LogD (pH = 7.4)
1.6468723
Log P
1.7330335
Molar Refractivity
62.6986
Polarizability
24.01436
Polar Surface Area
38.05
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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