Molecule

ID:48495

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-2-10-6-3-4-9-15(10)12-11(13(16)17)7-5-8-14-12/h5,7-8,10H,2-4,6,9H2,1H3,(H,16,17)
InChIKey
ILXVQASGYIXMJJ-UHFFFAOYSA-N
Canonic Smiles
CCC1CCCCN1c1ncccc1C(=O)O
Isomeric Smiles
c1(N2C(CC)CCCC2)c(C(=O)O)cccn1
Calculated Properties
JChem
Acid pKa
2.4323921
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2388234
LogD (pH = 7.4)
0.38429055
Log P
1.280609
Molar Refractivity
66.9842
Polarizability
25.064823
Polar Surface Area
53.43
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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