Molecule

ID:8041

General Information
Structure
Molecular Formula
C₉H₃F₄NO
Molecular Mass
217.1198328
Exact Mass
217.0150766
Charge
0
InChI
InChI=1S/C9H3F4NO/c10-5-4-3(2-15)1-14-9(4)8(13)7(12)6(5)11/h1-2,14H
InChIKey
BHGCCJJOMNIVOA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1c(F)c(F)c(c2F)F
Isomeric Smiles
c1(c(c(c2c(c1F)[nH]cc2C=O)F)F)F
Calculated Properties
JChem
Acid pKa
11.6450205
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3553176
LogD (pH = 7.4)
2.3552942
Log P
2.3553178
Molar Refractivity
44.5941
Polarizability
16.47361
Polar Surface Area
32.86
Rotatable Bonds
1
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