Molecule

ID:45528

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c1-8-4-5-9(7-10(8)13)14-12(15)11-3-2-6-16-11/h4-5,7,11H,2-3,6,13H2,1H3,(H,14,15)
InChIKey
PVRUCJQUVOFJAK-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCO1)Nc1ccc(c(c1)N)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)C)N)C1OCCC1
Calculated Properties
JChem
Acid pKa
13.084558
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3313347
LogD (pH = 7.4)
1.3389845
Log P
1.3390838
Molar Refractivity
64.4023
Polarizability
23.604576
Polar Surface Area
64.35
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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