Molecule

ID:48467

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂
Molecular Mass
222.28352
Exact Mass
222.13682783
Charge
0
InChI
InChI=1S/C12H18N2O2/c1-3-7-14(8-4-2)11-9-10(12(15)16)5-6-13-11/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKey
GEZXWYXVYBSDDQ-UHFFFAOYSA-N
Canonic Smiles
CCCN(c1nccc(c1)C(=O)O)CCC
Isomeric Smiles
c1(cc(C(=O)O)ccn1)N(CCC)CCC
Calculated Properties
JChem
Acid pKa
0.89175475
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1754987
LogD (pH = 7.4)
0.786391
Log P
1.1837118
Molar Refractivity
64.4446
Polarizability
23.949081
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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