Molecule

ID:76751

General Information

Structure

Molecular Formula

C₇H₃ClN₂O₅

Molecular Mass

230.56212

Exact Mass

229.97304889

Charge

0

InChI

InChI=1S/C7H3ClN2O5/c8-7(11)5-2-1-4(9(12)13)3-6(5)10(14)15/h1-3H

InChIKey

HETVWNJEAWTHHK-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc(ccc1C(=O)Cl)[N+](=O)[O-]

Isomeric Smiles

[N+](=O)(c1cc(ccc1C(=O)Cl)[N+](=O)[O-])[O-]

Calculated Properties

JChem

Acid pKa

19.169441

H Acceptors

5

H Donor

0

LogD (pH = 5.5)

2.0441267

LogD (pH = 7.4)

2.0441267

Log P

2.0441267

Molar Refractivity

51.8221

Polarizability

18.182877

Polar Surface Area

108.71

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

Bioactivity