Molecule

ID:43347

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂OS
Molecular Mass
228.26972
Exact Mass
228.03573389
Charge
0
InChI
InChI=1S/C12H8N2OS/c15-11-6-5-8(7-13-11)12-14-9-3-1-2-4-10(9)16-12/h1-7H,(H,13,15)
InChIKey
BBQYQEBIYBOKBJ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cn1)c1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)c1cnc(cc1)O
Calculated Properties
JChem
Acid pKa
11.070775
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2113345
LogD (pH = 7.4)
3.2113688
Log P
3.2114618
Molar Refractivity
72.3678
Polarizability
25.622074
Polar Surface Area
46.01
Rotatable Bonds
1
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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