Molecule

ID:66993

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c15-12-14(9-5-7-13-8-6-9)10-3-1-2-4-11(10)16-12/h1-4,9,13H,5-8H2
InChIKey
SDARRYSVKYQEIW-UHFFFAOYSA-N
Canonic Smiles
O=c1oc2c(n1C1CCNCC1)cccc2
Isomeric Smiles
o1c(=O)n(c2c1cccc2)C1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.3751497
LogD (pH = 7.4)
-1.6128546
Log P
0.8394509
Molar Refractivity
59.5365
Polarizability
23.313084
Polar Surface Area
41.57
Rotatable Bonds
1
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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