Molecule
ID:12499
General Information
Molecular Formula
C₉H₆ClNO₃
Molecular Mass
211.60184
Exact Mass
211.00362074
Charge
0
InChI
InChI=1S/C9H6ClNO3/c10-5-8(12)11-6-3-1-2-4-7(6)14-9(11)13/h1-4H,5H2
InChIKey
WRFNPIFZSMPCOT-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)n1c(=O)oc2c1cccc2
Isomeric Smiles
c12c(oc(=O)n1C(=O)CCl)cccc2
Calculated Properties
JChem
Acid pKa
14.767133
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4979688
LogD (pH = 7.4)
1.4979687
Log P
1.4979688
Molar Refractivity
48.8025
Polarizability
19.003946
Polar Surface Area
46.61
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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...