Molecule

ID:98255

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClF₆NO₂
Molecular Mass
317.6563792
Exact Mass
317.06172569
Charge
0
InChI
InChI=1S/C9H13F6NO2.ClH/c1-7(2,3)18-6(17)4(16)5(8(10,11)12)9(13,14)15;/h4-5H,16H2,1-3H3;1H
InChIKey
ABXZTCCDWRUJHK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(C(F)(F)F)C(F)(F)F)N)OC(C)(C)C.Cl
Isomeric Smiles
O(C(=O)C(N)C(C(F)(F)F)C(F)(F)F)C(C)(C)C.Cl
Calculated Properties
JChem
Acid pKa
14.273292
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.52366984
LogD (pH = 7.4)
1.8272886
Log P
1.9509326
Molar Refractivity
49.781
Polarizability
18.930363
Polar Surface Area
52.32
Rotatable Bonds
6
Lipinski's Rule of Five
true
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
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References
Bioactivity
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