1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone|1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethan-1-one|1-(2,3,4,5-Tetrahydro-1,4-benzoxazepin-7-yl)-ethanol

General Information

Structure

Molecular Formula

C₁₁H₁₃NO₂

Molecular Mass

191.22642

Exact Mass

191.09462866

Charge

InChI

InChI=1S/C11H13NO2/c1-8(13)9-2-3-11-10(6-9)7-12-4-5-14-11/h2-3,6,12H,4-5,7H2,1H3

InChIKey

UGDDZIHTDHFYKY-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1ccc2c(c1)CNCCO2

Isomeric Smiles

c1c2c(ccc1C(=O)C)OCCNC2

Calculated Properties

JChem

Acid pKa

16.238363

H Acceptors

H Donor

LogD (pH = 5.5)

-2.041139

LogD (pH = 7.4)

-0.36629397

Log P

0.76004595

Molar Refractivity

54.203

Polarizability

21.053766

Polar Surface Area

38.33

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone

IUPAC name

1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethan-1-one

Synonyms

1-(2,3,4,5-Tetrahydro-1,4-benzoxazepin-7-yl)-ethanol

Names and Identifiers

Registration numbers

PubChem CID

10058378

PubChem SID

162062647

MDL Number

MFCD13461780

Registration numbers

Properties

Safety Information

TSCA Listed

false

MSDS Link

Download link

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

• PubChem CID

• PubChem SID

• MDL Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:57884