Molecule

ID:51821

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-12(2,3)11(16)14-10-6-4-5-9-13-7-8-15(9)10/h4-8H,1-3H3,(H,14,16)
InChIKey
XEOXYTKPMAYCAX-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1cccc2n1ccn2
Isomeric Smiles
n12c(NC(=O)C(C)(C)C)cccc1ncc2
Calculated Properties
JChem
Acid pKa
13.657136
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.118914
LogD (pH = 7.4)
1.8410721
Log P
1.8860872
Molar Refractivity
63.7551
Polarizability
23.69137
Polar Surface Area
46.4
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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