Molecule

ID:113418

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂OS
Molecular Mass
242.2963
Exact Mass
242.05138395
Charge
0
InChI
InChI=1S/C13H10N2OS/c1-8-10(9-5-3-2-4-6-9)11-12(16)14-7-15-13(11)17-8/h2-7H,1H3,(H,14,15,16)
InChIKey
RKCANXOFEMKLEZ-UHFFFAOYSA-N
Canonic Smiles
Cc1sc2c(c1c1ccccc1)c(O)ncn2
Isomeric Smiles
c12c(c(c(s1)C)c1ccccc1)c(ncn2)O
Calculated Properties
JChem
Acid pKa
12.004344
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8771977
LogD (pH = 7.4)
3.87719
Log P
3.8772006
Molar Refractivity
68.5019
Polarizability
27.391819
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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