Molecule

ID:36781

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃OS
Molecular Mass
283.34822
Exact Mass
283.07793305
Charge
0
InChI
InChI=1S/C15H13N3OS/c1-17-9-5-8-12(17)10-13-14(19)18(15(20)16-13)11-6-3-2-4-7-11/h2-10H,1H3,(H,16,20)/b13-10+
InChIKey
QJWXNGUQRYNOOI-JLHYYAGUSA-N
Canonic Smiles
SC1=N/C(=C/c2cccn2C)/C(=O)N1c1ccccc1
Isomeric Smiles
N1(C(=N/C(=C/c2n(ccc2)C)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.2286634
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0472434
LogD (pH = 7.4)
2.2315917
Log P
3.115817
Molar Refractivity
82.5835
Polarizability
30.866858
Polar Surface Area
37.6
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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