11-chloro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8,11-tetraene|11-chloro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8,11...

General Information

Structure

Molecular Formula

C₈H₄ClNO₂S

Molecular Mass

213.64086

Exact Mass

212.96512705

Charge

InChI

InChI=1S/C8H4ClNO2S/c9-8-10-4-1-5-6(12-3-11-5)2-7(4)13-8/h1-2H,3H2

InChIKey

WZRZVJFFQLMHCP-UHFFFAOYSA-N

Canonic Smiles

Clc1sc2c(n1)cc1c(c2)OCO1

Isomeric Smiles

n1c(sc2c1cc1c(c2)OCO1)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.6507103

LogD (pH = 7.4)

2.6507194

Log P

2.6507196

Molar Refractivity

47.9215

Polarizability

20.117607

Polar Surface Area

31.35

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

11-chloro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8,11-tetraene

IUPAC name

11-chloro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),8,11-tetraene

Synonyms

6-Chloro[1,3]dioxolo[4,5-f][1,3]benzothiazole

Names and Identifiers

Registration numbers

MDL Number

MFCD04448823

PubChem SID

162098813

PubChem CID

2049884

Registration numbers

Properties

Product Information

Purity

95+%

Physical Property

Partition Coefficient

2.655

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

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• MDL Number

• PubChem SID

• PubChem CID

Properties

• Product Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:113820