Molecule

ID:117026

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆ClNO₃
Molecular Mass
341.78824
Exact Mass
341.08187106
Charge
0
InChI
InChI=1S/C19H16ClNO3/c1-3-24-14-7-4-12(5-8-14)18-15-10-13(20)6-9-16(15)21-19(23)17(18)11(2)22/h4-10H,3H2,1-2H3,(H,21,23)
InChIKey
VYWMRUBDVCAOFQ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1c(C(=O)C)c(=O)[nH]c2c1cc(Cl)cc2
Isomeric Smiles
c1(c(c2c([nH]c1=O)ccc(c2)Cl)c1ccc(cc1)OCC)C(=O)C
Calculated Properties
JChem
Acid pKa
12.674495
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7503908
LogD (pH = 7.4)
3.7503886
Log P
3.750391
Molar Refractivity
104.4739
Polarizability
35.713444
Polar Surface Area
55.4
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