Molecule

ID:136646

General Information

Structure

Molecular Formula

C₇H₆ClF₂N

Molecular Mass

177.5790464

Exact Mass

177.01568332

Charge

0

InChI

InChI=1S/C7H6ClF2N/c1-7(9,10)5-2-3-11-6(8)4-5/h2-4H,1H3

InChIKey

HHXIIZVLQSEEAR-UHFFFAOYSA-N

Canonic Smiles

Clc1nccc(c1)C(F)(F)C

Isomeric Smiles

CC(c1ccnc(c1)Cl)(F)F

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.2169342

LogD (pH = 7.4)

2.216946

Log P

2.216946

Molar Refractivity

39.873

Polarizability

14.629001

Polar Surface Area

12.89

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

References

Bioactivity