Molecule

ID:66449

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)13(16)17/h2-4,9H,5-8,10H2,1H3,(H,16,17)
InChIKey
SMSCFZLMSBEZQU-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)Cc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(ccc1)CN1CCN(CC1)C)O
Calculated Properties
JChem
Acid pKa
3.8242161
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3085666
LogD (pH = 7.4)
-1.3394428
Log P
-1.3044742
Molar Refractivity
67.907
Polarizability
26.018888
Polar Surface Area
43.78
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