Molecule

ID:117921

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄OS
Molecular Mass
258.299
Exact Mass
258.05753196
Charge
0
InChI
InChI=1S/C12H10N4OS/c17-11-9-6-13-16(10(9)14-12(18)15-11)7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,15,17,18)
InChIKey
ZSUNRRTZKNVOAM-UHFFFAOYSA-N
Canonic Smiles
Sc1[nH]c(=O)c2c(n1)n(nc2)Cc1ccccc1
Isomeric Smiles
c12c(c(=O)[nH]c(n1)S)cnn2Cc1ccccc1
Calculated Properties
JChem
Acid pKa
6.3832736
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9526601
LogD (pH = 7.4)
1.1884772
Log P
2.001976
Molar Refractivity
83.4275
Polarizability
26.256948
Polar Surface Area
59.28
Rotatable Bonds
2
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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