Molecule

ID:116285

General Information
Structure
Molecular Formula
C₁₅H₁₅N₃O₂S
Molecular Mass
301.3635
Exact Mass
301.08849774
Charge
0
InChI
InChI=1S/C15H15N3O2S/c1-19-11-6-7-12(20-2)14-13(11)18-15(21-14)17-9-10-5-3-4-8-16-10/h3-8H,9H2,1-2H3,(H,17,18)
InChIKey
ABMUNUSXKYUURV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1sc(n2)NCc1ccccn1)OC
Isomeric Smiles
c12c(sc(n1)NCc1ncccc1)c(ccc2OC)OC
Calculated Properties
JChem
Acid pKa
14.812031
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.5398657
LogD (pH = 7.4)
2.543385
Log P
2.5434299
Molar Refractivity
81.6557
Polarizability
32.32419
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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