Molecule

ID:36774

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃OS
Molecular Mass
269.32164
Exact Mass
269.06228299
Charge
0
InChI
InChI=1S/C14H11N3OS/c18-13-12(9-10-5-4-8-15-10)16-14(19)17(13)11-6-2-1-3-7-11/h1-9,15H,(H,16,19)/b12-9+
InChIKey
GTJWZBCRFJELJZ-FMIVXFBMSA-N
Canonic Smiles
SC1=N/C(=C/c2ccc[nH]2)/C(=O)N1c1ccccc1
Isomeric Smiles
N1(C(=N/C(=C/c2[nH]ccc2)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.205497
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8201537
LogD (pH = 7.4)
1.9982914
Log P
2.892141
Molar Refractivity
77.6868
Polarizability
29.106014
Polar Surface Area
48.46
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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