Molecule

ID:67605

General Information

Structure

MolImage

Molecular Formula

C₅H₆ClN₃O

Molecular Mass

159.57364

Exact Mass

159.01993951

Charge

0

InChI

InChI=1S/C5H6ClN3O/c1-10-5-4(7)8-2-3(6)9-5/h2H,1H3,(H2,7,8)

InChIKey

LUJZVKRORABUDS-UHFFFAOYSA-N

Canonic Smiles

COc1nc(Cl)cnc1N

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

17.796862

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

0.56443006

LogD (pH = 7.4)

0.56444055

Log P

0.56444067

Molar Refractivity

39.4009

Polarizability

14.250452

Polar Surface Area

61.03

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