Molecule

ID:36486

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)10-5-3-9(4-6-10)11(14)17/h3-8H,1-2H3,(H2,14,17)(H,15,18)
InChIKey
YDOFJJOEKBYHBI-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(cc1)N1C=CC(N=C1S)(C)C
Isomeric Smiles
C1(=NC(C=CN1c1ccc(C(=O)N)cc1)(C)C)S
Calculated Properties
JChem
Acid pKa
6.734582
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2312627
LogD (pH = 7.4)
1.6757561
Log P
2.2820451
Molar Refractivity
76.3924
Polarizability
28.18058
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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