Molecule

ID:100148

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₂NO
Molecular Mass
169.1282064
Exact Mass
169.03392023
Charge
0
InChI
InChI=1S/C8H5F2NO/c1-12-5-2-7(9)6(4-11)8(10)3-5/h2-3H,1H3
InChIKey
CMGFDVIQHBAJHT-UHFFFAOYSA-N
Canonic Smiles
COc1cc(F)c(c(c1)F)C#N
Isomeric Smiles
N#Cc1c(cc(cc1F)OC)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9570746
LogD (pH = 7.4)
1.9570746
Log P
1.9570746
Molar Refractivity
38.6756
Polarizability
14.176774
Polar Surface Area
33.02
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