2-chloro-1-{1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-yl}ethanone|2-chloro-1-{1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-1...

General Information

Structure

Molecular Formula

C₁₂H₁₂ClN₃O

Molecular Mass

249.69618

Exact Mass

249.0668897

Charge

InChI

InChI=1S/C12H12ClN3O/c13-8-11(17)16-7-3-6-15-10-5-2-1-4-9(10)14-12(15)16/h1-2,4-5H,3,6-8H2

InChIKey

ZPCSCCMKHPGCNS-UHFFFAOYSA-N

Canonic Smiles

ClCC(=O)N1CCCn2c1nc1c2cccc1

Isomeric Smiles

c12N(C(=O)CCl)CCCn2c2c(n1)cccc2

Calculated Properties

JChem

Acid pKa

16.45557

H Acceptors

H Donor

LogD (pH = 5.5)

1.6947489

LogD (pH = 7.4)

1.6949822

Log P

1.6949852

Molar Refractivity

64.967

Polarizability

26.143898

Polar Surface Area

38.13

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

2-chloro-1-{1,8,10-triazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8-tetraen-10-yl}ethanone

IUPAC name

2-chloro-1-{1,8,10-triazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8-tetraen-10-yl}ethan-1-one

Synonyms

2-chloro-1-(3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-1(2H)-yl)ethanone

Names and Identifiers

Registration numbers

PubChem CID

28688885

PubChem SID

162217533

Registration numbers

Properties

No Data Available

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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

Molecule

ID:123180