Molecule

ID:79653

General Information

Structure

Molecular Formula

C₈H₆INO₄

Molecular Mass

307.04201

Exact Mass

306.93415568

Charge

0

InChI

InChI=1S/C8H6INO4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,1H3

InChIKey

CMCWXWQXFLAUFM-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1cccc(c1I)[N+](=O)[O-]

Isomeric Smiles

[N+](=O)(c1cccc(c1I)C(=O)OC)[O-]

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

2.8456514

LogD (pH = 7.4)

2.8456514

Log P

2.8456514

Molar Refractivity

58.7705

Polarizability

22.128527

Polar Surface Area

72.12

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity