Molecule

ID:118051

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃S
Molecular Mass
229.30084
Exact Mass
229.06736837
Charge
0
InChI
InChI=1S/C12H11N3S/c13-8-10-11(9-4-2-1-3-5-9)14-12-15(10)6-7-16-12/h1-7H,8,13H2
InChIKey
IPDICTQOUPYDKX-UHFFFAOYSA-N
Canonic Smiles
NCc1c(nc2n1ccs2)c1ccccc1
Isomeric Smiles
c12nc(c(n1ccs2)CN)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3562707
LogD (pH = 7.4)
0.21820784
Log P
1.809
Molar Refractivity
76.6275
Polarizability
26.303898
Polar Surface Area
43.32
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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