Molecule

ID:18682

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c1-9-3-2-6-14(8-9)11-7-10(12(15)16)4-5-13-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)
InChIKey
OPDQXUZZPJEEHW-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)c1nccc(c1)C(=O)O
Isomeric Smiles
N1(c2cc(C(=O)O)ccn2)CC(CCC1)C
Calculated Properties
JChem
Acid pKa
0.8918544
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6323125
LogD (pH = 7.4)
0.24154416
Log P
0.6405789
Molar Refractivity
62.513
Polarizability
23.227129
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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