Molecule

ID:8250

General Information
Structure
Molecular Formula
C₁₁H₉F₃O
Molecular Mass
214.1837696
Exact Mass
214.06054957
Charge
0
InChI
InChI=1S/C11H9F3O/c1-8(15)2-3-9-4-6-10(7-5-9)11(12,13)14/h2-7H,1H3/b3-2+
InChIKey
PHVQEHOBDSECPV-NSCUHMNNSA-N
Canonic Smiles
CC(=O)/C=C/c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1cc(ccc1C(F)(F)F)/C=C/C(=O)C
Calculated Properties
JChem
Acid pKa
19.683828
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3435602
LogD (pH = 7.4)
3.3435602
Log P
3.3435602
Molar Refractivity
52.5847
Polarizability
18.675491
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation