Molecule

ID:30554

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChIKey
UCFZVQHKTRSZMM-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1)C(=O)O
Isomeric Smiles
N1(c2ccc(C(=O)O)cc2)CCN(CC1)C
Calculated Properties
JChem
Acid pKa
4.490779
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0602072
LogD (pH = 7.4)
-1.1211088
Log P
-1.0396147
Molar Refractivity
63.7929
Polarizability
23.796835
Polar Surface Area
43.78
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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