Molecule

ID:53824

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₃O₂
Molecular Mass
285.34096
Exact Mass
285.14772686
Charge
0
InChI
InChI=1S/C16H19N3O2/c1-16(2,3)21-15(20)19-18-14(17)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3,(H2,17,18)(H,19,20)
InChIKey
LHDXOEJMEHJTRB-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(/c1ccc2c(c1)cccc2)\N
Isomeric Smiles
N(/N=C(/c1ccc2ccccc2c1)\N)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.8966255
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9634764
LogD (pH = 7.4)
2.9548242
Log P
2.9669924
Molar Refractivity
82.0609
Polarizability
32.637123
Polar Surface Area
76.71
Rotatable Bonds
4
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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