Molecule

ID:68142

General Information

Structure

Molecular Formula

C₆H₅ClN₂O₃

Molecular Mass

188.5685

Exact Mass

187.99886971

Charge

0

InChI

InChI=1S/C6H5ClN2O3/c1-12-6-4(9(10)11)2-3-5(7)8-6/h2-3H,1H3

InChIKey

OVVBXVJFGCFEFK-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc(nc1OC)Cl

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

1.9565657

LogD (pH = 7.4)

1.9565657

Log P

1.9565657

Molar Refractivity

42.8644

Polarizability

15.957749

Polar Surface Area

65.26

Rotatable Bonds

2

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