Molecule

ID:43529

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c15-7-3-6-13-12(16)11-8-9-4-1-2-5-10(9)14-11/h1-2,4-5,8,14-15H,3,6-7H2,(H,13,16)
InChIKey
NUPWJNNVGDORKL-UHFFFAOYSA-N
Canonic Smiles
OCCCNC(=O)c1cc2c([nH]1)cccc2
Isomeric Smiles
c1([nH]c2c(c1)cccc2)C(=O)NCCCO
Calculated Properties
JChem
Acid pKa
12.370903
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.4361829
LogD (pH = 7.4)
0.43617895
Log P
0.436183
Molar Refractivity
62.1548
Polarizability
24.513433
Polar Surface Area
65.12
Rotatable Bonds
4
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