Molecule

ID:40583

General Information
Structure
Molecular Formula
C₁₃H₉N₃OS
Molecular Mass
255.29506
Exact Mass
255.04663292
Charge
0
InChI
InChI=1S/C13H9N3OS/c17-9-10-3-1-7-16(10)13-14-6-5-11(15-13)12-4-2-8-18-12/h1-9H
InChIKey
LJYQKKGCVGQDON-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1c1nccc(n1)c1cccs1
Isomeric Smiles
c1(n2c(ccc2)C=O)nc(c2sccc2)ccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.047492
LogD (pH = 7.4)
2.0475
Log P
2.0475
Molar Refractivity
80.5363
Polarizability
27.367485
Polar Surface Area
47.78
Rotatable Bonds
3
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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