Molecule

ID:45483

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c1-16-11-6-5-9(13)7-10(11)14-12(15)8-3-2-4-8/h5-8H,2-4,13H2,1H3,(H,14,15)
InChIKey
VBZFUNPPQXGESH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)C1CCC1)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)C1CCC1
Calculated Properties
JChem
Acid pKa
12.308622
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3827066
LogD (pH = 7.4)
1.4478213
Log P
1.4487238
Molar Refractivity
64.0848
Polarizability
23.66521
Polar Surface Area
64.35
Rotatable Bonds
3
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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