Molecule

ID:48468

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-15(11-5-3-2-4-6-11)12-9-10(13(16)17)7-8-14-12/h7-9,11H,2-6H2,1H3,(H,16,17)
InChIKey
ULGMMHHQRFJKHC-UHFFFAOYSA-N
Canonic Smiles
CN(c1nccc(c1)C(=O)O)C1CCCCC1
Isomeric Smiles
c1(N(C2CCCCC2)C)cc(C(=O)O)ccn1
Calculated Properties
JChem
Acid pKa
0.89175975
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2161155
LogD (pH = 7.4)
0.8269218
Log P
1.2243314
Molar Refractivity
66.9136
Polarizability
25.064016
Polar Surface Area
53.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation