Molecule

ID:8017

General Information
Structure
Molecular Formula
C₇H₉F₃O₂
Molecular Mass
182.1403696
Exact Mass
182.05546419
Charge
0
InChI
InChI=1S/C7H9F3O2/c1-3-12-6(11)5(2)4-7(8,9)10/h4H,3H2,1-2H3/b5-4+
InChIKey
PQNRXTIKMSOZQI-SNAWJCMRSA-N
Canonic Smiles
CCOC(=O)/C(=C/C(F)(F)F)/C
Isomeric Smiles
C(=O)(/C(=C/C(F)(F)F)/C)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4155953
LogD (pH = 7.4)
2.4155953
Log P
2.4155953
Molar Refractivity
37.7722
Polarizability
13.701235
Polar Surface Area
26.3
Rotatable Bonds
4
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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