Molecule

ID:116218

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂S
Molecular Mass
224.28102
Exact Mass
224.04081927
Charge
0
InChI
InChI=1S/C13H8N2S/c14-13-15-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)16-13/h1-6H,(H2,14,15)
InChIKey
RSGQPCGXMIJQSP-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)c1c3c2cccc3ccc1
Isomeric Smiles
c12c(c3c4c2cccc4ccc3)sc(n1)N
Calculated Properties
JChem
Acid pKa
16.282099
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2778845
LogD (pH = 7.4)
3.289846
Log P
3.2900007
Molar Refractivity
65.5168
Polarizability
28.518272
Polar Surface Area
38.91
Rotatable Bonds
0
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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