Molecule

ID:23852

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)20-8-6-19(7-9-20)12-10-14-13(18-11-12)4-5-17-14/h4-5,10-11,17H,6-9H2,1-3H3
InChIKey
IYRPLSBYGVIJGG-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1cnc2c(c1)[nH]cc2)OC(C)(C)C
Isomeric Smiles
c1(cnc2c(c1)[nH]cc2)N1CCN(CC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.195615
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9684584
LogD (pH = 7.4)
2.0936103
Log P
2.0954943
Molar Refractivity
84.7947
Polarizability
33.52843
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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