Molecule

ID:8209

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃O₂
Molecular Mass
202.1300096
Exact Mass
202.02416406
Charge
0
InChI
InChI=1S/C9H5F3O2/c10-6-3-5(1-2-8(13)14)4-7(11)9(6)12/h1-4H,(H,13,14)/b2-1+
InChIKey
PHIWFMZBVZFEQJ-OWOJBTEDSA-N
Canonic Smiles
OC(=O)/C=C/c1cc(F)c(c(c1)F)F
Isomeric Smiles
C(=C\c1cc(c(c(c1)F)F)F)/C(=O)O
Calculated Properties
JChem
Acid pKa
2.9566216
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.06224858
LogD (pH = 7.4)
-0.9153277
Log P
2.564192
Molar Refractivity
43.7091
Polarizability
15.552115
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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