Molecule

ID:25530

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁Cl₂NO₂
Molecular Mass
332.18074
Exact Mass
331.01668396
Charge
0
InChI
InChI=1S/C17H11Cl2NO2/c1-9-14(19)7-6-12-13(17(21)22)8-15(20-16(9)12)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)
InChIKey
MTNHOZGHNSNVRP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.5801053
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6271257
LogD (pH = 7.4)
2.1927054
Log P
5.54307
Molar Refractivity
86.6505
Polarizability
35.714035
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
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