Molecule

ID:48494

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂
Molecular Mass
222.28352
Exact Mass
222.13682783
Charge
0
InChI
InChI=1S/C12H18N2O2/c1-3-8-14(9-4-2)11-10(12(15)16)6-5-7-13-11/h5-7H,3-4,8-9H2,1-2H3,(H,15,16)
InChIKey
CHKYSWMJQMMEAP-UHFFFAOYSA-N
Canonic Smiles
CCCN(c1ncccc1C(=O)O)CCC
Isomeric Smiles
c1(c(nccc1)N(CCC)CCC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4453628
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2068402
LogD (pH = 7.4)
0.3767257
Log P
1.2315607
Molar Refractivity
64.4446
Polarizability
23.949997
Polar Surface Area
53.43
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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