Molecule

ID:114006

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c15-12(16)11-9-10(5-6-13-11)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,15,16)
InChIKey
RIPLRWDBSPOPGL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nccc(c1)N1CCCCCC1
Isomeric Smiles
N1(c2cc(C(=O)O)ncc2)CCCCCC1
Calculated Properties
JChem
Acid pKa
2.1924217
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5220324
LogD (pH = 7.4)
0.50597596
Log P
0.5214843
Molar Refractivity
61.9569
Polarizability
23.228603
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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