Molecule
ID:95158
General Information
Molecular Formula
C₈H₅F₂NO
Molecular Mass
169.1282064
Exact Mass
169.03392023
Charge
0
InChI
InChI=1S/C8H5F2NO/c9-4-1-6(10)5-3-8(12)11-7(5)2-4/h1-2H,3H2,(H,11,12)
InChIKey
RVFYSTJIJULFHI-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1)c(F)cc(c2)F
Isomeric Smiles
N1c2c(c(cc(c2)F)F)CC1=O
Calculated Properties
JChem
Acid pKa
12.219385
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.357454
LogD (pH = 7.4)
1.3574476
Log P
1.3574541
Molar Refractivity
40.0177
Polarizability
13.995766
Polar Surface Area
29.1
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...