Molecule

ID:31239

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₂
Molecular Mass
287.35684
Exact Mass
287.16337693
Charge
0
InChI
InChI=1S/C16H21N3O2/c20-16(21)12-19-14-8-4-3-7-13(14)17-15(19)11-18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-12H2,(H,20,21)
InChIKey
DEMCQRWVDGJGAS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(CN2CCCCCC2)nc2c1cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)CC(=O)O)CN1CCCCCC1
Calculated Properties
JChem
Acid pKa
3.9776769
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.4399078
LogD (pH = 7.4)
-0.51682615
Log P
-0.43534788
Molar Refractivity
80.5625
Polarizability
32.524036
Polar Surface Area
58.36
Rotatable Bonds
4
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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