Molecule

ID:79192

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂S
Molecular Mass
285.32104
Exact Mass
285.05719761
Charge
0
InChI
InChI=1S/C14H11N3O2S/c1-19-10-6-4-9(5-7-10)17-12-11(3-2-8-15-12)13(18)16-14(17)20/h2-8H,1H3,(H,16,18,20)
InChIKey
HCAFQEQAMMNBLP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1c(=S)[nH]c(=O)c2c1nccc2
Isomeric Smiles
n1(c2ccc(cc2)OC)c(=S)[nH]c(=O)c2c1nccc2
Calculated Properties
JChem
Acid pKa
9.909892
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3779292
LogD (pH = 7.4)
2.3766303
Log P
2.3779554
Molar Refractivity
79.2803
Polarizability
30.046738
Polar Surface Area
54.46
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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