Molecule

ID:27273

General Information

Structure

Molecular Formula

C₇H₇ClN₂O₂

Molecular Mass

186.59568

Exact Mass

186.01960515

Charge

0

InChI

InChI=1S/C7H7ClN2O2/c8-4-1-2-5(6(11)3-4)7(12)10-9/h1-3,11H,9H2,(H,10,12)

InChIKey

FLKSAGLFDHZIOR-UHFFFAOYSA-N

Canonic Smiles

NNC(=O)c1ccc(cc1O)Cl

Isomeric Smiles

c1(c(cc(cc1)Cl)O)C(=O)NN

Calculated Properties

JChem

Acid pKa

7.371587

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

1.4717512

LogD (pH = 7.4)

1.1660087

Log P

1.4778898

Molar Refractivity

46.4062

Polarizability

17.156115

Polar Surface Area

75.35

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