Molecule

ID:4981

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₄O
Molecular Mass
286.37208
Exact Mass
286.17936134
Charge
0
InChI
InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)
InChIKey
KXSIHXHEHABEJX-UHFFFAOYSA-N
Canonic Smiles
CCCN1CCC(CC1)c1nc2c([nH]1)c(ccc2)C(=O)N
Isomeric Smiles
c1([nH]c2c(n1)cccc2C(=O)N)C1CCN(CC1)CCC
Calculated Properties
JChem
Acid pKa
9.945488
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.8977451
LogD (pH = 7.4)
-0.5684768
Log P
1.2407533
Molar Refractivity
83.4865
Polarizability
32.939938
Polar Surface Area
75.01
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.02
LOG S
-2.93
Solubility (Water)
3.39e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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