Molecule

ID:55732

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C10H12N2.C2H4O2/c1-12-5-4-9-6-8(7-11)2-3-10(9)12;1-2(3)4/h2-6H,7,11H2,1H3;1H3,(H,3,4)
InChIKey
MIZXSLYSKCHRPG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)O.NCc1ccc2c(c1)ccn2C
Isomeric Smiles
c1(ccc2c(c1)ccn2C)CN.CC(=O)O
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.5567532
LogD (pH = 7.4)
-0.5471315
Log P
1.4214523
Molar Refractivity
50.5146
Polarizability
20.76617
Polar Surface Area
30.95
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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