Molecule

ID:4761

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉FO₂
Molecular Mass
216.2077632
Exact Mass
216.05865775
Charge
0
InChI
InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
InChIKey
LXWNTLBMNCXRQN-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1ccc(cc1)C(=O)O
Isomeric Smiles
c1c(ccc(c1)c1ccc(cc1)C(=O)O)F
Calculated Properties
JChem
Acid pKa
4.07629
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9843673
LogD (pH = 7.4)
0.3070643
Log P
3.420756
Molar Refractivity
58.6668
Polarizability
23.240328
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.38
LOG S
-3.86
Solubility (Water)
3.02e-02 g/l
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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