Molecule

ID:113654

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂S
Molecular Mass
200.25962
Exact Mass
200.04081927
Charge
0
InChI
InChI=1S/C11H8N2S/c12-11-13-9-6-5-7-3-1-2-4-8(7)10(9)14-11/h1-6H,(H2,12,13)
InChIKey
LYVQRUORYRZNMM-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)ccc1c2cccc1
Isomeric Smiles
n1c(sc2c1ccc1c2cccc1)N
Calculated Properties
JChem
Acid pKa
16.320778
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9302356
LogD (pH = 7.4)
2.9579072
Log P
2.9582725
Molar Refractivity
57.7526
Polarizability
24.339428
Polar Surface Area
38.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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