Molecule

ID:117621

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O₂S
Molecular Mass
301.3635
Exact Mass
301.08849774
Charge
0
InChI
InChI=1S/C15H15N3O2S/c1-19-11-3-4-12(20-2)14-13(11)18-15(21-14)17-9-10-5-7-16-8-6-10/h3-8H,9H2,1-2H3,(H,17,18)
InChIKey
GNBKJLXSECIDNK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1sc(n2)NCc1ccncc1)OC
Isomeric Smiles
c12c(sc(n1)NCc1ccncc1)c(ccc2OC)OC
Calculated Properties
JChem
Acid pKa
15.609017
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.3504586
LogD (pH = 7.4)
2.460314
Log P
2.4619582
Molar Refractivity
82.1779
Polarizability
32.323055
Polar Surface Area
56.27
Rotatable Bonds
5
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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