Molecule

ID:97498

General Information
Structure
Molecular Formula
C₉HClF₁₆O₂
Molecular Mass
480.5304912
Exact Mass
479.94095847
Charge
0
InChI
InChI=1S/C9HClF16O2/c10-9(25,26)8(23,24)7(21,22)6(19,20)5(17,18)4(15,16)3(13,14)2(11,12)1(27)28/h(H,27,28)
InChIKey
QDGYPYFSHOUVLE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
OC(=O)C(C(C(F)(F)C(C(C(F)(F)C(F)(F)C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
-6.5190153
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.490701
LogD (pH = 7.4)
2.490701
Log P
6.0201683
Molar Refractivity
51.1647
Polarizability
20.395649
Polar Surface Area
37.3
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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