Molecule

ID:94917

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₂NO
Molecular Mass
171.1440864
Exact Mass
171.04957029
Charge
0
InChI
InChI=1S/C8H7F2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
InChIKey
WOHLPEUHFSHZAN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1F)F
Isomeric Smiles
Fc1c(ccc(c1)F)NC(=O)C
Calculated Properties
JChem
Acid pKa
12.197598
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.49636
LogD (pH = 7.4)
1.4963535
Log P
1.4963601
Molar Refractivity
41.3538
Polarizability
14.689849
Polar Surface Area
29.1
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