Molecule

ID:48461

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c1-9-4-2-3-7-14(9)11-8-10(12(15)16)5-6-13-11/h5-6,8-9H,2-4,7H2,1H3,(H,15,16)
InChIKey
YTEJLAUMPOIDJV-UHFFFAOYSA-N
Canonic Smiles
CC1CCCCN1c1nccc(c1)C(=O)O
Isomeric Smiles
c1(N2C(C)CCCC2)cc(C(=O)O)ccn1
Calculated Properties
JChem
Acid pKa
0.8928137
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.68531775
LogD (pH = 7.4)
0.27771428
Log P
0.69413805
Molar Refractivity
62.4602
Polarizability
23.227032
Polar Surface Area
53.43
Rotatable Bonds
2
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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