4H,5H,6H,6aH,7H,8H,9H-[1,2,3,4]tetraazolo[1,5,4-ij][1,8]naphthyridin-3-ium bromide|1$l^{5},2,3,4-tetraazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2-dien-1-ylium bromide|1$l^{5},2,3,4-tetraazatricyclo[6....

General Information

Structure

Molecular Formula

C₈H₁₃BrN₄

Molecular Mass

245.11962

Exact Mass

244.03235844

Charge

InChI

InChI=1S/C8H13N4.BrH/c1-3-7-4-2-6-12-8(7)11(5-1)9-10-12;/h7H,1-6H2;1H/q+1;/p-1

InChIKey

KBUSDQSHIMSGIC-UHFFFAOYSA-M

Canonic Smiles

C1CC2CCC[n+]3c2n(C1)nn3.[Br-]

Isomeric Smiles

[n+]12c3n(CCCC3CCC1)nn2.[Br-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-1.479091

LogD (pH = 7.4)

-1.479091

Log P

-1.479091

Molar Refractivity

76.5027

Polarizability

16.892103

Polar Surface Area

34.59

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

4H,5H,6H,6aH,7H,8H,9H-[1,2,3,4]tetraazolo[1,5,4-ij][1,8]naphthyridin-3-ium bromide

IUPAC Traditional name

1$l^{5},2,3,4-tetraazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2-dien-1-ylium bromide

IUPAC name

1$l^{5},2,3,4-tetraazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2-dien-1-ylium bromide

Names and Identifiers

Registration numbers

MDL Number

MFCD00832226

PubChem CID

11118287

PubChem SID

162072332

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

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• MDL Number

• PubChem CID

• PubChem SID

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:85216