Molecule

ID:60947

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-2-6-11-10(5-1)14-12(15-11)13-8-9-4-3-7-16-9/h1-2,5-6,9H,3-4,7-8H2,(H2,13,14,15)
InChIKey
RNSADKGYHJDRMW-UHFFFAOYSA-N
Canonic Smiles
C1COC(C1)CNc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)NCC1OCCC1
Calculated Properties
JChem
Acid pKa
12.416229
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6759575
LogD (pH = 7.4)
1.7062218
Log P
1.8351212
Molar Refractivity
62.8903
Polarizability
24.954319
Polar Surface Area
49.94
Rotatable Bonds
3
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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