Molecule

ID:113884

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄OS₂
Molecular Mass
278.3533
Exact Mass
278.02960296
Charge
0
InChI
InChI=1S/C11H10N4OS2/c1-14-9(12-13-10(14)17)6-15-7-4-2-3-5-8(7)18-11(15)16/h2-5H,6H2,1H3,(H,13,17)
InChIKey
KVAYABJASYRGKL-UHFFFAOYSA-N
Canonic Smiles
Cn1c(S)nnc1Cn1c(=O)sc2c1cccc2
Isomeric Smiles
n1(c(=O)sc2c1cccc2)Cc1n(c(nn1)S)C
Calculated Properties
JChem
Acid pKa
7.3794656
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5679154
LogD (pH = 7.4)
1.2787503
Log P
1.5734316
Molar Refractivity
75.3138
Polarizability
27.931786
Polar Surface Area
51.02
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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