Molecule

ID:40020

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₃OS
Molecular Mass
295.35892
Exact Mass
295.07793305
Charge
0
InChI
InChI=1S/C16H13N3OS/c20-15-9-13(11-21-14-6-2-1-3-7-14)18-16(19-15)12-5-4-8-17-10-12/h1-10H,11H2,(H,18,19,20)
InChIKey
FFJXLOVSWAVXRA-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(CSc2ccccc2)nc(n1)c1cccnc1
Isomeric Smiles
c1(nc(cc(n1)CSc1ccccc1)O)c1cnccc1
Calculated Properties
JChem
Acid pKa
11.764095
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7013464
LogD (pH = 7.4)
3.7094457
Log P
3.7095687
Molar Refractivity
95.2678
Polarizability
33.014885
Polar Surface Area
58.9
Rotatable Bonds
4
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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