Molecule

ID:116239

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c1-16-9-3-2-4-10-11(9)14-12(17-10)15-7-5-13-6-8-15/h2-4,13H,5-8H2,1H3
InChIKey
WDMCRORSEITVDM-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1nc(s2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cccc2OC)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.70179266
LogD (pH = 7.4)
0.90629274
Log P
2.212166
Molar Refractivity
68.2492
Polarizability
27.42837
Polar Surface Area
37.39
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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