Molecule

ID:94397

General Information
Structure
Molecular Formula
C₈H₅F₂NO
Molecular Mass
169.1282064
Exact Mass
169.03392023
Charge
0
InChI
InChI=1S/C8H5F2NO/c9-5-1-2-6-4(8(5)10)3-7(12)11-6/h1-2H,3H2,(H,11,12)
InChIKey
YUPHSWQGQCGBQH-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1)c(F)c(cc2)F
Isomeric Smiles
N1c2ccc(c(c2CC1=O)F)F
Calculated Properties
JChem
Acid pKa
10.547472
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3574501
LogD (pH = 7.4)
1.3571452
Log P
1.3574541
Molar Refractivity
40.0177
Polarizability
13.99353
Polar Surface Area
29.1
Rotatable Bonds
0
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