Molecule

ID:54043

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₃O₂
Molecular Mass
289.37272
Exact Mass
289.17902699
Charge
0
InChI
InChI=1S/C16H23N3O2/c1-16(2,3)21-15(20)19-18-14(17-13-9-10-13)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKey
BTZSQHAZYCFVND-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(\Cc1ccccc1)/NC1CC1
Isomeric Smiles
C1C(C1)N/C(=N/NC(=O)OC(C)(C)C)/Cc1ccccc1
Calculated Properties
JChem
Acid pKa
8.960091
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6954627
LogD (pH = 7.4)
2.6902542
Log P
2.700855
Molar Refractivity
81.6479
Polarizability
31.777336
Polar Surface Area
62.72
Rotatable Bonds
6
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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