Molecule

ID:65484

General Information

Structure

Molecular Formula

C₇H₆BrF₂N

Molecular Mass

222.0300464

Exact Mass

220.96516764

Charge

0

InChI

InChI=1S/C7H6BrF2N/c1-7(9,10)5-2-3-6(8)11-4-5/h2-4H,1H3

InChIKey

LWABLOQAGMPPFX-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cn1)C(F)(F)C

Isomeric Smiles

c1(ccc(cn1)C(C)(F)F)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.366992

LogD (pH = 7.4)

2.3669987

Log P

2.3669987

Molar Refractivity

42.4719

Polarizability

15.740236

Polar Surface Area

12.89

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity