Molecule

ID:116782

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄OS
Molecular Mass
258.299
Exact Mass
258.05753196
Charge
0
InChI
InChI=1S/C12H10N4OS/c1-7-2-4-8(5-3-7)16-10-9(6-13-16)11(17)15-12(18)14-10/h2-6H,1H3,(H2,14,15,17,18)
InChIKey
BFSJISFAUZLHRR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1ncc2c1[nH]c(=S)[nH]c2=O
Isomeric Smiles
c12c(c(=O)[nH]c(=S)[nH]2)cnn1c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
6.9136887
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9597433
LogD (pH = 7.4)
2.4280374
Log P
2.975348
Molar Refractivity
74.4232
Polarizability
27.687576
Polar Surface Area
58.95
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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