Molecule

ID:58714

General Information

Structure

MolImage

Molecular Formula

C₄H₆ClN₃

Molecular Mass

131.56354

Exact Mass

131.02502489

Charge

0

InChI

InChI=1S/C4H6ClN3/c1-2-3-6-4(5)8-7-3/h2H2,1H3,(H,6,7,8)

InChIKey

YUBDSCDHVGFJOY-UHFFFAOYSA-N

Canonic Smiles

CCc1nc(n[nH]1)Cl

Isomeric Smiles

n1c(n[nH]c1CC)Cl

Calculated Properties

JChem

Acid pKa

8.931741

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.3229009

LogD (pH = 7.4)

1.3107914

Log P

1.3230611

Molar Refractivity

33.4857

Polarizability

11.947257

Polar Surface Area

41.57

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

No Data Available

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Molecule Details

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References

Bioactivity