Molecule

ID:100899

General Information
Structure
Molecular Formula
C₇HClF₁₂O₂
Molecular Mass
380.5154784
Exact Mass
379.94734559
Charge
0
InChI
InChI=1S/C7HClF12O2/c8-7(19,20)6(17,18)5(15,16)4(13,14)3(11,12)2(9,10)1(21)22/h(H,21,22)
InChIKey
WMFYUMIVMKSLSX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(F)(C(F)(F)C(F)(F)C(C(C(=O)O)(F)F)(F)F)F)(F)Cl
Calculated Properties
JChem
Acid pKa
-2.3063984
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0894384
LogD (pH = 7.4)
1.0894158
Log P
4.618883
Molar Refractivity
41.8287
Polarizability
16.570776
Polar Surface Area
37.3
Rotatable Bonds
6
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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