CAS 117069-75-7|3-amino-1,3-dihydroindol-2-one|3-amino-1,3-dihydro-2H-indol-2-one|3-amino-2,3-dihydro-1H-indol-2-one|3-aminoindolin-2-one|3-amino-2,3-dihydro-1H-indol-2-one

General Information

Structure

Molecular Formula

C₈H₈N₂O

Molecular Mass

148.16192

Exact Mass

148.06366289

Charge

InChI

InChI=1S/C8H8N2O/c9-7-5-3-1-2-4-6(5)10-8(7)11/h1-4,7H,9H2,(H,10,11)

InChIKey

KOURBIFKJIEMRK-UHFFFAOYSA-N

Canonic Smiles

O=C1Nc2c(C1N)cccc2

Isomeric Smiles

C1(=O)Nc2c(C1N)cccc2

Calculated Properties

JChem

Acid pKa

12.687211

H Acceptors

H Donor

LogD (pH = 5.5)

-1.728637

LogD (pH = 7.4)

-0.111373186

Log P

0.25000992

Molar Refractivity

42.5806

Polarizability

15.997058

Polar Surface Area

55.12

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-amino-1,3-dihydroindol-2-one

Synonyms

3-amino-1,3-dihydro-2H-indol-2-one3-aminoindolin-2-one3-amino-2,3-dihydro-1H-indol-2-one

IUPAC name

3-amino-2,3-dihydro-1H-indol-2-one

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number

Registration numbers

Properties

Physical Property

Hydrophobicity(logP)

-0.165

Product Information

Purity

95%

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

• Synonyms

• IUPAC name

Registration numbers

• PubChem SID

• PubChem CID

• MDL Number

• CAS Number

Properties

• Physical Property

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:120326