Molecule

ID:10489

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO₃
Molecular Mass
198.60308
Exact Mass
198.00837176
Charge
0
InChI
InChI=1S/C9H7ClO3/c10-7-2-1-3-8(4-7)13-9(5-11)6-12/h1-6,9H
InChIKey
UPJGTUJTUQQRNA-UHFFFAOYSA-N
Canonic Smiles
O=CC(Oc1cccc(c1)Cl)C=O
Isomeric Smiles
c1(cccc(c1)OC(C=O)C=O)Cl
Calculated Properties
JChem
Acid pKa
5.102353
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.031616
LogD (pH = 7.4)
-0.66671884
Log P
1.5746881
Molar Refractivity
47.5399
Polarizability
18.612696
Polar Surface Area
43.37
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