Molecule

ID:30916

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-8-11(14-15(2)12(8)13)9-4-6-10(16-3)7-5-9/h4-7H,13H2,1-3H3
InChIKey
CROFOWWYCVUEOY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nn(c(c1C)N)C
Isomeric Smiles
c1(c(n(nc1c1ccc(cc1)OC)C)N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.045181
LogD (pH = 7.4)
2.050232
Log P
2.0502968
Molar Refractivity
75.1837
Polarizability
25.270727
Polar Surface Area
53.07
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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