Molecule

ID:67968

General Information

Structure

Molecular Formula

C₆H₅FIN

Molecular Mass

237.0134732

Exact Mass

236.94507539

Charge

0

InChI

InChI=1S/C6H5FIN/c1-4-5(8)2-3-9-6(4)7/h2-3H,1H3

InChIKey

XWSVFBVCHYQCLO-UHFFFAOYSA-N

Canonic Smiles

Ic1ccnc(c1C)F

Isomeric Smiles

c1(c(c(ccn1)I)C)F

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.7345717

LogD (pH = 7.4)

2.734572

Log P

2.734572

Molar Refractivity

43.5359

Polarizability

16.274984

Polar Surface Area

12.89

Rotatable Bonds

0

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