Molecule

ID:100147

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₂NO₂
Molecular Mass
187.1434864
Exact Mass
187.04448491
Charge
0
InChI
InChI=1S/C8H7F2NO2/c1-13-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H2,11,12)
InChIKey
FBRDIJHNSYWYIR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(F)c(c(c1)F)C(=O)N
Isomeric Smiles
Fc1cc(cc(c1C(=O)N)F)OC
Calculated Properties
JChem
Acid pKa
11.415401
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9516192
LogD (pH = 7.4)
0.9516561
Log P
0.95161873
Molar Refractivity
42.0324
Polarizability
15.273408
Polar Surface Area
52.32
Rotatable Bonds
2
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