Molecule

ID:36487

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃OS
Molecular Mass
261.3427
Exact Mass
261.09358312
Charge
0
InChI
InChI=1S/C13H15N3OS/c1-13(2)7-8-16(12(18)15-13)10-6-4-3-5-9(10)11(14)17/h3-8H,1-2H3,(H2,14,17)(H,15,18)
InChIKey
VDDINUOABUVPSK-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccccc1C(=O)N
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c(C(=O)N)cccc1
Calculated Properties
JChem
Acid pKa
6.7298694
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2530415
LogD (pH = 7.4)
1.657665
Log P
2.2820451
Molar Refractivity
76.3924
Polarizability
28.182692
Polar Surface Area
58.69
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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