Molecule

ID:77588

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁N₃OS
Molecular Mass
281.33234
Exact Mass
281.06228299
Charge
0
InChI
InChI=1S/C15H11N3OS/c16-10-11-6-8-13(9-7-11)17-15(20)18-14(19)12-4-2-1-3-5-12/h1-9H,(H2,17,18,19,20)
InChIKey
FEECPKRZFPEEEU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)NC(=S)NC(=O)c1ccccc1
Isomeric Smiles
N(C(=O)c1ccccc1)C(=S)Nc1ccc(cc1)C#N
Calculated Properties
JChem
Acid pKa
5.4759126
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1736019
LogD (pH = 7.4)
2.251335
Log P
3.466159
Molar Refractivity
83.5466
Polarizability
30.999094
Polar Surface Area
64.92
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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