Molecule

ID:79135

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄Cl₂N₂O₄
Molecular Mass
381.21006
Exact Mass
380.0330623
Charge
0
InChI
InChI=1S/C17H14Cl2N2O4/c1-24-13-6-8-14(9-7-13)25-16(17(22)23)15(19)10-20-21-12-4-2-11(18)3-5-12/h2-10,21H,1H3,(H,22,23)
InChIKey
ZQWNBRWRPDCOPU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)O/C(=C(/C=N/Nc1ccc(cc1)Cl)\Cl)/C(=O)O
Isomeric Smiles
O(c1ccc(cc1)OC)/C(=C(/C=N/Nc1ccc(cc1)Cl)\Cl)/C(=O)O
Calculated Properties
JChem
Acid pKa
3.3117142
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.8258127
LogD (pH = 7.4)
0.6038709
Log P
3.7802143
Molar Refractivity
97.7059
Polarizability
36.403378
Polar Surface Area
80.15
Rotatable Bonds
7
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