Molecule

ID:43164

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClO₃
Molecular Mass
248.66176
Exact Mass
248.02402183
Charge
0
InChI
InChI=1S/C13H9ClO3/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
InChIKey
IZITWMKBFNBYRN-SOFGYWHQSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(o1)c1ccccc1Cl
Isomeric Smiles
c1(oc(cc1)/C=C/C(=O)O)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.7621374
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6288325
LogD (pH = 7.4)
0.08824193
Log P
3.367604
Molar Refractivity
65.2693
Polarizability
25.88832
Polar Surface Area
50.44
Rotatable Bonds
3
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