Molecule

ID:60984

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₄O
Molecular Mass
284.3562
Exact Mass
284.16371128
Charge
0
InChI
InChI=1S/C16H20N4O/c17-14-11-15(21)19-16(18-14)20-8-6-13(7-9-20)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H3,17,18,19,21)
InChIKey
PTMJNRYBRWCEJL-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(=O)[nH]c(n1)N1CCC(CC1)Cc1ccccc1
Isomeric Smiles
c1(nc(cc(=O)[nH]1)N)N1CCC(Cc2ccccc2)CC1
Calculated Properties
JChem
Acid pKa
11.271861
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7423031
LogD (pH = 7.4)
1.9648914
Log P
1.9686812
Molar Refractivity
92.5404
Polarizability
31.175014
Polar Surface Area
70.72
Rotatable Bonds
3
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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