Molecule

ID:51612

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClNO₄
Molecular Mass
283.70756
Exact Mass
283.06113561
Charge
0
InChI
InChI=1S/C13H14ClNO4/c1-13(2,3)19-12(17)18-11-9(14)6-7-15-10(11)5-4-8-16/h6-7,16H,8H2,1-3H3
InChIKey
URKSQFHYXFJOAW-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1nccc(c1OC(=O)OC(C)(C)C)Cl
Isomeric Smiles
c1cnc(c(c1Cl)OC(=O)OC(C)(C)C)C#CCO
Calculated Properties
JChem
Acid pKa
13.904416
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7321465
LogD (pH = 7.4)
2.73247
Log P
2.7324743
Molar Refractivity
67.3433
Polarizability
27.111052
Polar Surface Area
68.65
Rotatable Bonds
6
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
References
Bioactivity
Navigation