Molecule

ID:24876

General Information

Structure

MolImage

Molecular Formula

C₃H₂ClN₃O₂

Molecular Mass

147.51988

Exact Mass

146.983554

Charge

0

InChI

InChI=1S/C3H2ClN3O2/c4-2-1-5-6-3(2)7(8)9/h1H,(H,5,6)

InChIKey

KXSYKRYVQOBQJM-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1n[nH]cc1Cl

Isomeric Smiles

c1([N+](=O)[O-])c(c[nH]n1)Cl

Calculated Properties

JChem

Acid pKa

10.54693

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.4159124

LogD (pH = 7.4)

1.415609

Log P

1.4159162

Molar Refractivity

32.1884

Polarizability

11.2463

Polar Surface Area

74.5

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