CAS 119584-65-5|1H,4H,6H,7H-imidazo[4,5-e][1,4]diazepine-5,8-dione|1H,4H,5H,6H,7H,8H-imidazo[4,5-e][1,4]diazepine-5,8-dione|1,4,6,7-Tetrahydroimidazo[4,5-e][1,4]diazepine-5,8-dione

General Information

Structure

Molecular Formula

C₆H₆N₄O₂

Molecular Mass

166.13744

Exact Mass

166.04907545

Charge

InChI

InChI=1S/C6H6N4O2/c11-3-1-7-6(12)4-5(10-3)9-2-8-4/h2H,1H2,(H,7,12)(H,8,9)(H,10,11)

InChIKey

FXQGXBGGCANVFZ-UHFFFAOYSA-N

Canonic Smiles

O=C1CNC(=O)c2c(N1)nc[nH]2

Isomeric Smiles

c12c(NC(=O)CNC1=O)nc[nH]2

Calculated Properties

JChem

Acid pKa

9.0856285

H Acceptors

H Donor

LogD (pH = 5.5)

-0.967598

LogD (pH = 7.4)

-0.97537094

Log P

-0.9674098

Molar Refractivity

41.4828

Polarizability

14.321506

Polar Surface Area

86.88

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1H,4H,6H,7H-imidazo[4,5-e][1,4]diazepine-5,8-dione

IUPAC name

1H,4H,5H,6H,7H,8H-imidazo[4,5-e][1,4]diazepine-5,8-dione

Synonyms

1,4,6,7-Tetrahydroimidazo[4,5-e][1,4]diazepine-5,8-dione

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

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 CID

• PubChem SID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:61462