Molecule

ID:71192

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₄O₂
Molecular Mass
312.3663
Exact Mass
312.1586259
Charge
0
InChI
InChI=1S/C17H20N4O2/c1-21(2)9-10-22-14-8-7-13(11-3-5-12(18)6-4-11)15-16(14)23-20-17(15)19/h3-8H,9-10,18H2,1-2H3,(H2,19,20)
InChIKey
DUUDTAUUXIOBHR-UHFFFAOYSA-N
Canonic Smiles
CN(CCOc1ccc(c2c1onc2N)c1ccc(cc1)N)C
Isomeric Smiles
Nc1noc2c1c(ccc2OCCN(C)C)c1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
17.269184
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.170594
LogD (pH = 7.4)
0.5639125
Log P
1.8014734
Molar Refractivity
93.1605
Polarizability
36.655685
Polar Surface Area
90.54
Rotatable Bonds
5
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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