Molecule

ID:13441

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₃
Molecular Mass
290.35748
Exact Mass
290.16304257
Charge
0
InChI
InChI=1S/C16H22N2O3/c19-15(8-9-16(20)21)17-14-6-4-13(5-7-14)12-18-10-2-1-3-11-18/h4-7H,1-3,8-12H2,(H,17,19)(H,20,21)
InChIKey
GVFFRVXULOXBST-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)CN1CCCCC1)CCC(=O)O
Isomeric Smiles
c1c(ccc(c1)NC(=O)CCC(=O)O)CN1CCCCC1
Calculated Properties
JChem
Acid pKa
3.75957
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.90871626
LogD (pH = 7.4)
-0.90999717
Log P
-0.90450746
Molar Refractivity
82.499
Polarizability
31.250269
Polar Surface Area
69.64
Rotatable Bonds
6
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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