Molecule

ID:48469

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-2-11-5-3-4-8-15(11)12-9-10(13(16)17)6-7-14-12/h6-7,9,11H,2-5,8H2,1H3,(H,16,17)
InChIKey
VVQDHZVYZKKYIF-UHFFFAOYSA-N
Canonic Smiles
CCC1CCCCN1c1nccc(c1)C(=O)O
Isomeric Smiles
c1(N2C(CC)CCCC2)cc(C(=O)O)ccn1
Calculated Properties
JChem
Acid pKa
0.8929062
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2079751
LogD (pH = 7.4)
0.7987848
Log P
1.2168489
Molar Refractivity
66.9842
Polarizability
25.0639
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
No Data Available
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Molecule Details
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References
Bioactivity
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