Molecule

ID:26512

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c1-6-3-4-8-9(5-6)17-11-10(8)12(16)15(13)7(2)14-11/h6H,3-5,13H2,1-2H3
InChIKey
CRMSMSNBTURPKP-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)sc1c2c(=O)n(c(n1)C)N
Isomeric Smiles
c12c(nc(n(c1=O)N)C)sc1c2CCC(C1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.294029
LogD (pH = 7.4)
2.295102
Log P
2.2951155
Molar Refractivity
70.1086
Polarizability
25.27639
Polar Surface Area
58.69
Rotatable Bonds
0
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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