Molecule

ID:120662

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClO₃
Molecular Mass
248.66176
Exact Mass
248.02402183
Charge
0
InChI
InChI=1S/C13H9ClO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
InChIKey
FPSINWFYJYHUBV-SOFGYWHQSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(o1)c1ccc(cc1)Cl
Isomeric Smiles
c1(oc(cc1)/C=C/C(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
4.0079846
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8657867
LogD (pH = 7.4)
0.21313174
Log P
3.367604
Molar Refractivity
65.2693
Polarizability
25.874537
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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