Molecule

ID:115438

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClNO₂
Molecular Mass
287.74086
Exact Mass
287.07130637
Charge
0
InChI
InChI=1S/C16H14ClNO2/c17-12-6-4-11(5-7-12)10-18-9-8-13-14(16(18)20)2-1-3-15(13)19/h1-7,19H,8-10H2
InChIKey
IRYCIYCCSYPVQK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CN1CCc2c(C1=O)cccc2O
Isomeric Smiles
C1(=O)N(CCc2c1cccc2O)Cc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
8.646521
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3357713
LogD (pH = 7.4)
3.3122969
Log P
3.3360791
Molar Refractivity
79.6377
Polarizability
30.014887
Polar Surface Area
40.54
Rotatable Bonds
2
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