Molecule

ID:8952

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂N₂
Molecular Mass
168.1434464
Exact Mass
168.04990464
Charge
0
InChI
InChI=1S/C8H6F2N2/c1-4-11-6-3-2-5(9)7(10)8(6)12-4/h2-3H,1H3,(H,11,12)
InChIKey
AHADTXWZEGNYPW-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1F)nc([nH]2)C
Isomeric Smiles
c1(ccc2c(c1F)nc([nH]2)C)F
Calculated Properties
JChem
Acid pKa
12.718764
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.493983
LogD (pH = 7.4)
1.6652339
Log P
1.6679726
Molar Refractivity
39.842
Polarizability
15.763893
Polar Surface Area
28.68
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