Molecule
ID:120330
General Information
Molecular Formula
C₁₆H₁₆ClNO₄
Molecular Mass
321.75554
Exact Mass
321.07678568
Charge
0
InChI
InChI=1S/C16H16ClNO4/c1-20-13-6-9(7-14(21-2)16(13)22-3)15(19)11-8-10(17)4-5-12(11)18/h4-8H,18H2,1-3H3
InChIKey
XNXGUYDYCYSOCU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(=O)c1cc(Cl)ccc1N
Isomeric Smiles
c1(C(=O)c2cc(c(c(c2)OC)OC)OC)c(ccc(c1)Cl)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.384622
LogD (pH = 7.4)
3.3847027
Log P
3.3847039
Molar Refractivity
85.5283
Polarizability
32.558174
Polar Surface Area
70.78
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
Bioactivity
Loading...