Molecule

ID:6013

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₂O₅P
Molecular Mass
302.1674274
Exact Mass
302.01556646
Charge
0
InChI
InChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)
InChIKey
NKGNOWNPXBURRW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F
Isomeric Smiles
C(c1ccc2c(ccc(C(=O)O)c2)c1)(F)(F)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.49095637
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.9620361
LogD (pH = 7.4)
-4.074547
Log P
1.8732167
Molar Refractivity
66.4863
Polarizability
25.815
Polar Surface Area
94.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.33
LOG S
-3.01
Solubility (Water)
2.94e-01 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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