Molecule

ID:120854

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-18-12-5-3-2-4-11(12)15-8-6-14(7-9-15)10-13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
InChIKey
FZWBXBAKQDBTDX-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1N1CCN(CC1)CC(=O)O
Isomeric Smiles
N1(c2c(OC)cccc2)CCN(CC(=O)O)CC1
Calculated Properties
JChem
Acid pKa
1.3788521
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4709991
LogD (pH = 7.4)
-1.5124675
Log P
-1.4706714
Molar Refractivity
69.0845
Polarizability
26.358929
Polar Surface Area
53.01
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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