Molecule

ID:4299

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₀F₂O₇
Molecular Mass
412.2967064
Exact Mass
412.0394591
Charge
0
InChI
InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)
InChIKey
BRJCLSQFZSHLRL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)C(=O)O)c1c2cc(F)c(=O)cc2oc2c1cc(F)c(c2)O
Isomeric Smiles
OC(=O)c1cc(C(=O)O)c(cc1)c1c2cc(F)c(=O)cc2oc2cc(O)c(F)cc12
Calculated Properties
JChem
Acid pKa
3.267303
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.59594816
LogD (pH = 7.4)
-4.4120026
Log P
3.012724
Molar Refractivity
111.0881
Polarizability
36.34
Polar Surface Area
121.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.94
LOG S
-4.78
Solubility (Water)
6.90e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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