Molecule

ID:23858

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₄O₂
Molecular Mass
302.37148
Exact Mass
302.17427596
Charge
0
InChI
InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-10-8-19(9-11-20)13-5-7-18-14-12(13)4-6-17-14/h4-7H,8-11H2,1-3H3,(H,17,18)
InChIKey
SETNUDBXVJYSGE-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ccnc2c1cc[nH]2)OC(C)(C)C
Isomeric Smiles
c1cnc2c(c1N1CCN(CC1)C(=O)OC(C)(C)C)cc[nH]2
Calculated Properties
JChem
Acid pKa
14.878871
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.01926
LogD (pH = 7.4)
1.532249
Log P
2.077106
Molar Refractivity
85.1193
Polarizability
32.856773
Polar Surface Area
61.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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