Molecule

ID:50470

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c15-12(16)7-10-4-6-14(8-10)9-11-3-1-2-5-13-11/h1-3,5,10H,4,6-9H2,(H,15,16)
InChIKey
OTAYBGXXWCJNOO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCN(C1)Cc1ccccn1
Isomeric Smiles
N1(CC(CC(=O)O)CC1)Cc1ncccc1
Calculated Properties
JChem
Acid pKa
3.7287872
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0545468
LogD (pH = 7.4)
-2.0879812
Log P
-2.0515392
Molar Refractivity
60.2006
Polarizability
23.629528
Polar Surface Area
53.43
Rotatable Bonds
4
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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