Molecule

ID:67822

General Information

Structure

MolImage

Molecular Formula

C₄H₃IN₂O

Molecular Mass

221.98389

Exact Mass

221.92901073

Charge

0

InChI

InChI=1S/C4H3IN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)

InChIKey

SMIGOGPUTQXOKF-UHFFFAOYSA-N

Canonic Smiles

Ic1cncnc1O

Isomeric Smiles

c1nc(c(cn1)I)O

Calculated Properties

JChem

Acid pKa

10.713175

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.2695675

LogD (pH = 7.4)

1.2693641

Log P

1.2695721

Molar Refractivity

38.3792

Polarizability

14.644702

Polar Surface Area

46.01

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