Molecule

ID:51319

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃S
Molecular Mass
227.28496
Exact Mass
227.0517183
Charge
0
InChI
InChI=1S/C12H9N3S/c13-8-9-2-1-7-15-12(9)16-11-5-3-10(14)4-6-11/h1-7H,14H2
InChIKey
UODGQJKMSMHVDP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1Sc1ccc(cc1)N
Isomeric Smiles
c1(c(C#N)cccn1)Sc1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5629725
LogD (pH = 7.4)
2.565913
Log P
2.5659506
Molar Refractivity
67.3207
Polarizability
25.046555
Polar Surface Area
62.7
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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