9-methyl-2H,3H,4H,7H-chromeno[6,7-b][1,4]oxazin-7-one|9-methyl-2H,3H,4H-chromeno[6,7-b][1,4]oxazin-7-one|8-Methyl-3,4-dihydro-2H-1,5-dioxa-4-aza-anthracen-6-one

General Information

Structure

Molecular Formula

C₁₂H₁₁NO₃

Molecular Mass

217.22064

Exact Mass

217.07389322

Charge

InChI

InChI=1S/C12H11NO3/c1-7-4-12(14)16-10-6-9-11(5-8(7)10)15-3-2-13-9/h4-6,13H,2-3H2,1H3

InChIKey

PLHFTXHOILCZKR-UHFFFAOYSA-N

Canonic Smiles

O=c1cc(C)c2c(o1)cc1c(c2)OCCN1

Isomeric Smiles

c12c(cc3c(c1)OCCN3)oc(=O)cc2C

Calculated Properties

JChem

Acid pKa

18.005278

H Acceptors

H Donor

LogD (pH = 5.5)

1.2176523

LogD (pH = 7.4)

1.2262257

Log P

1.2263361

Molar Refractivity

60.5186

Polarizability

22.322702

Polar Surface Area

47.56

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

8-Methyl-3,4-dihydro-2H-1,5-dioxa-4-aza-anthracen-6-one

IUPAC name

9-methyl-2H,3H,4H,7H-chromeno[6,7-b][1,4]oxazin-7-one

IUPAC Traditional name

9-methyl-2H,3H,4H-chromeno[6,7-b][1,4]oxazin-7-one

Names and Identifiers

Registration numbers

PubChem SID

160977589

PubChem CID

788071

MDL Number

MFCD01994610

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

Properties

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

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• PubChem SID

• PubChem CID

• MDL Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:14282