4-chloro-3-iodo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one|4-chloro-3-iodo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one|7-chloro-6-iodo-2,3-dihydro-1H,5H-pyrido...

General Information

Structure

Molecular Formula

C₁₂H₉ClINO

Molecular Mass

345.56343

Exact Mass

344.94173959

Charge

InChI

InChI=1S/C12H9ClINO/c13-9-8-5-1-3-7-4-2-6-15(11(7)8)12(16)10(9)14/h1,3,5H,2,4,6H2

InChIKey

XIVSDVIMNJNAHH-UHFFFAOYSA-N

Canonic Smiles

Clc1c(I)c(=O)n2c3c1cccc3CCC2

Isomeric Smiles

n12c(=O)c(c(c3cccc(c13)CCC2)Cl)I

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.0854142

LogD (pH = 7.4)

3.0854142

Log P

3.0854142

Molar Refractivity

74.3709

Polarizability

27.862877

Polar Surface Area

20.31

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

4-chloro-3-iodo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one

IUPAC name

4-chloro-3-iodo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one

Synonyms

7-chloro-6-iodo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

Names and Identifiers

Registration numbers

MDL Number

MFCD01566976

PubChem CID

2785438

PubChem SID

162072400

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

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• MDL Number

• PubChem CID

• PubChem SID

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:85284