Molecule

ID:97161

General Information
Structure
Molecular Formula
C₇H₅F₂NO₂
Molecular Mass
173.1169064
Exact Mass
173.02883485
Charge
0
InChI
InChI=1S/C7H5F2NO2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,10H2,(H,11,12)
InChIKey
TWSZCEBPTKBNBR-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(N)c(c(c1)F)C(=O)O
Isomeric Smiles
O=C(c1c(cc(cc1F)F)N)O
Calculated Properties
JChem
Acid pKa
4.111183
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.32535714
LogD (pH = 7.4)
-1.3602254
Log P
1.7373066
Molar Refractivity
38.4474
Polarizability
13.446991
Polar Surface Area
63.32
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