Molecule

ID:13908

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClNO₃
Molecular Mass
267.70816
Exact Mass
267.06622099
Charge
0
InChI
InChI=1S/C13H14ClNO3/c1-3-18-13(17)12-7(2)10-9(15-12)5-4-8(6-16)11(10)14/h6,15H,3-5H2,1-2H3
InChIKey
DIVVAQYRKSZEEW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1C)C(=C(CC2)C=O)Cl
Isomeric Smiles
c12c([nH]c(c1C)C(=O)OCC)CCC(=C2Cl)C=O
Calculated Properties
JChem
Acid pKa
12.541791
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2144642
LogD (pH = 7.4)
2.2144616
Log P
2.2144642
Molar Refractivity
70.9297
Polarizability
26.259346
Polar Surface Area
59.16
Rotatable Bonds
4
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