Molecule

ID:10225

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃S
Molecular Mass
231.31672
Exact Mass
231.08301843
Charge
0
InChI
InChI=1S/C12H13N3S/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
InChIKey
FPLNYQRUEFPJPX-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Sc1nc(C)cc(n1)C
Isomeric Smiles
c1c(nc(nc1C)Sc1ccc(cc1)N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3470216
LogD (pH = 7.4)
2.351034
Log P
2.3510854
Molar Refractivity
69.2358
Polarizability
25.857302
Polar Surface Area
51.8
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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