Molecule

ID:8205

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃O₂
Molecular Mass
202.1300096
Exact Mass
202.02416406
Charge
0
InChI
InChI=1S/C9H5F3O2/c10-6-3-1-5(2-4-7(13)14)8(11)9(6)12/h1-4H,(H,13,14)/b4-2+
InChIKey
AYDLBRHSHLRVAH-DUXPYHPUSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1F)F)F
Isomeric Smiles
C(=C\c1c(c(c(cc1)F)F)F)/C(=O)O
Calculated Properties
JChem
Acid pKa
3.175181
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.26362002
LogD (pH = 7.4)
-0.885515
Log P
2.564192
Molar Refractivity
43.7091
Polarizability
15.553693
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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