Molecule

ID:64407

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c13-10-4-5-11-9(7-10)8-14-15(11)12-3-1-2-6-16-12/h4-5,7-8,12H,1-3,6,13H2
InChIKey
MMBUQRHOEINQHO-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)cnn2C1CCCCO1
Isomeric Smiles
n1(ncc2c1ccc(c2)N)C1OCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4883895
LogD (pH = 7.4)
1.4915842
Log P
1.4916251
Molar Refractivity
74.023
Polarizability
24.950659
Polar Surface Area
53.07
Rotatable Bonds
1
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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