CAS 400079-96-1|1,6,7,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3,5,9,11-tetraene-2,8-diol|1,6,7,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3,5,9,11-tetraene-2,8-diol|4H,9H-Dipyrazolo[1,5-a:1,5-d]pyraz...

General Information

Structure

Molecular Formula

C₈H₈N₄O₂

Molecular Mass

192.17472

Exact Mass

192.06472552

Charge

InChI

InChI=1S/C8H8N4O2/c13-7-5-1-3-9-11(5)8(14)6-2-4-10-12(6)7/h1-4,7-8,13-14H

InChIKey

LHXMXXFOAVFFIL-UHFFFAOYSA-N

Canonic Smiles

OC1n2nccc2C(n2c1ccn2)O

Isomeric Smiles

n12c(ccn1)C(n1nccc1C2O)O

Calculated Properties

JChem

Acid pKa

11.147511

H Acceptors

H Donor

LogD (pH = 5.5)

-0.58384424

LogD (pH = 7.4)

-0.58385766

Log P

-0.5837793

Molar Refractivity

68.8468

Polarizability

17.816324

Polar Surface Area

76.1

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1,6,7,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3,5,9,11-tetraene-2,8-diol

IUPAC name

1,6,7,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3,5,9,11-tetraene-2,8-diol

Synonyms

4H,9H-Dipyrazolo[1,5-a:1,5-d]pyrazine-4,9-diol

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

暂无数据

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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

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• MDL Number

• CAS Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:84507