Molecule

ID:30458

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁FO₃
Molecular Mass
234.2230432
Exact Mass
234.06922243
Charge
0
InChI
InChI=1S/C13H11FO3/c14-10-5-3-9(4-6-10)11(8-13(15)16)12-2-1-7-17-12/h1-7,11H,8H2,(H,15,16)
InChIKey
BUDQOVLQTWNZHM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccco1)c1ccc(cc1)F
Isomeric Smiles
c1(C(CC(=O)O)c2ccc(cc2)F)occc1
Calculated Properties
JChem
Acid pKa
4.2828193
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3607394
LogD (pH = 7.4)
-0.3740544
Log P
2.6013806
Molar Refractivity
59.2945
Polarizability
22.538647
Polar Surface Area
50.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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