Molecule

ID:122096

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₅FO₅
Molecular Mass
366.3392032
Exact Mass
366.0903518
Charge
0
InChI
InChI=1S/C21H15FO5/c1-10-14-7-16-17(12-3-5-13(22)6-4-12)9-26-19(16)11(2)20(14)27-21(25)15(10)8-18(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)
InChIKey
ZGJRIPYPWSYVCH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F
Isomeric Smiles
c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
4.485742
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.012054
LogD (pH = 7.4)
1.2446285
Log P
4.0651035
Molar Refractivity
95.689
Polarizability
38.472206
Polar Surface Area
76.74
Rotatable Bonds
3
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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