Molecule

ID:48486

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c1-9-5-2-3-8-14(9)11-10(12(15)16)6-4-7-13-11/h4,6-7,9H,2-3,5,8H2,1H3,(H,15,16)
InChIKey
DVTJGKUPQDZSGT-UHFFFAOYSA-N
Canonic Smiles
CC1CCCCN1c1ncccc1C(=O)O
Isomeric Smiles
c1(N2C(C)CCCC2)c(C(=O)O)cccn1
Calculated Properties
JChem
Acid pKa
2.433469
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7162245
LogD (pH = 7.4)
-0.13640653
Log P
0.7578121
Molar Refractivity
62.4602
Polarizability
23.22795
Polar Surface Area
53.43
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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