Molecule

ID:67433

General Information

Structure

Molecular Formula

C₅H₄Cl₂N₂O

Molecular Mass

179.00406

Exact Mass

177.97006812

Charge

0

InChI

InChI=1S/C5H4Cl2N2O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3

InChIKey

ZSNZDRHTTWBNGI-UHFFFAOYSA-N

Canonic Smiles

COc1cc(Cl)nc(n1)Cl

Isomeric Smiles

c1(nc(cc(n1)OC)Cl)Cl

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

2.2192938

LogD (pH = 7.4)

2.2192938

Log P

2.2192938

Molar Refractivity

40.8637

Polarizability

15.169009

Polar Surface Area

35.01

Rotatable Bonds

1

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