Molecule
ID:76218
General Information
Molecular Formula
C₁₄H₁₁ClO₂
Molecular Mass
246.68894
Exact Mass
246.04475727
Charge
0
InChI
InChI=1S/C14H11ClO2/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)
InChIKey
YSPUGNBNEKEGKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1)c1ccc(cc1)Cl
Isomeric Smiles
O=C(C(c1ccc(cc1)Cl)c1ccccc1)O
Calculated Properties
JChem
Acid pKa
4.042106
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4227285
LogD (pH = 7.4)
0.75740606
Log P
3.891829
Molar Refractivity
66.8399
Polarizability
25.969872
Polar Surface Area
37.3
Rotatable Bonds
3
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...