Molecule

ID:116543

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c13-6-9-3-4-14(7-9)10-1-2-11-12(5-10)16-8-15-11/h1-2,5,9H,3-4,6-8,13H2
InChIKey
BPBONVUJEKXSET-UHFFFAOYSA-N
Canonic Smiles
NCC1CCN(C1)c1ccc2c(c1)OCO2
Isomeric Smiles
N1(c2cc3c(OCO3)cc2)CC(CC1)CN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0490992
LogD (pH = 7.4)
-1.3621075
Log P
0.9732897
Molar Refractivity
61.7535
Polarizability
23.935917
Polar Surface Area
47.72
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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