Molecule

ID:70794

General Information

Structure

MolImage

Molecular Formula

C₅H₅Cl₂N₃

Molecular Mass

178.0193

Exact Mass

176.98605254

Charge

0

InChI

InChI=1S/C5H5Cl2N3/c6-3-1-2(8)4(9)5(7)10-3/h1H,9H2,(H2,8,10)

InChIKey

HDNVWGXGFBVDKV-UHFFFAOYSA-N

Canonic Smiles

Clc1cc(N)c(c(n1)Cl)N

Isomeric Smiles

c1(c(c(cc(n1)Cl)N)N)Cl

Calculated Properties

JChem

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

0.746141

LogD (pH = 7.4)

0.74616486

Log P

0.7461652

Molar Refractivity

45.0341

Polarizability

15.681659

Polar Surface Area

64.93

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity