Molecule

ID:70656

General Information

Structure

Molecular Formula

C₄H₃ClIN₃

Molecular Mass

255.44419

Exact Mass

254.90602279

Charge

0

InChI

InChI=1S/C4H3ClIN3/c5-4-8-1-2(6)3(7)9-4/h1H,(H2,7,8,9)

InChIKey

RAMOUFDZSBRIGR-UHFFFAOYSA-N

Canonic Smiles

Clc1ncc(c(n1)N)I

Isomeric Smiles

c1(nc(c(cn1)I)N)Cl

Calculated Properties

JChem

Acid pKa

19.043922

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.6526335

LogD (pH = 7.4)

1.6527603

Log P

1.6527618

Molar Refractivity

46.5973

Polarizability

17.206427

Polar Surface Area

51.8

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

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

Bioactivity