Molecule

ID:27048

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₄
Molecular Mass
259.68616
Exact Mass
259.06113561
Charge
0
InChI
InChI=1S/C11H14ClNO4/c1-15-8-4-7(13-10(14)6-12)5-9(16-2)11(8)17-3/h4-5H,6H2,1-3H3,(H,13,14)
InChIKey
VSRMXUOEQLPQSY-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cc(OC)c(c(c1)OC)OC
Isomeric Smiles
c1(c(cc(cc1OC)NC(=O)CCl)OC)OC
Calculated Properties
JChem
Acid pKa
13.227333
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2752862
LogD (pH = 7.4)
1.2752856
Log P
1.2752862
Molar Refractivity
65.0638
Polarizability
24.689232
Polar Surface Area
56.79
Rotatable Bonds
5
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