Molecule

ID:28473

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O
Molecular Mass
205.2563
Exact Mass
205.12151212
Charge
0
InChI
InChI=1S/C11H15N3O/c1-6-9-7(14-10(12)13-6)4-11(2,3)5-8(9)15/h4-5H2,1-3H3,(H2,12,13,14)
InChIKey
FCNFBQXZBNJPPY-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2CC(C)(C)CC(=O)c2c(n1)C
Isomeric Smiles
c12c(nc(nc2C)N)CC(CC1=O)(C)C
Calculated Properties
JChem
Acid pKa
15.783503
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7982958
LogD (pH = 7.4)
0.7998074
Log P
0.79982674
Molar Refractivity
58.8288
Polarizability
21.823614
Polar Surface Area
68.87
Rotatable Bonds
0
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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