Molecule

ID:14474

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃S
Molecular Mass
229.30084
Exact Mass
229.06736837
Charge
0
InChI
InChI=1S/C12H11N3S/c1-7-11(10-6-16-12(13)15-10)8-4-2-3-5-9(8)14-7/h2-6,14H,1H3,(H2,13,15)
InChIKey
HBRJCZSXULOKGL-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1c(C)[nH]c2c1cccc2
Isomeric Smiles
c1(c2c([nH]c1C)cccc2)c1csc(n1)N
Calculated Properties
JChem
Acid pKa
14.795181
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.805828
LogD (pH = 7.4)
2.8185964
Log P
2.8187616
Molar Refractivity
66.4405
Polarizability
27.200987
Polar Surface Area
54.7
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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