Molecule

ID:82908

General Information

Structure

MolImage

Molecular Formula

C₈H₇NO₅

Molecular Mass

197.14488

Exact Mass

197.03242233

Charge

0

InChI

InChI=1S/C8H7NO5/c1-5(10)14-7-4-2-3-6(11)8(7)9(12)13/h2-4,11H,1H3

InChIKey

WMKLXCRTRGYMOB-UHFFFAOYSA-N

Canonic Smiles

CC(=O)Oc1cccc(c1[N+](=O)[O-])O

Isomeric Smiles

[N+](=O)(c1c(cccc1O)OC(=O)C)[O-]

Calculated Properties

JChem

Acid pKa

6.0786986

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

1.1163663

LogD (pH = 7.4)

-0.0432908

Log P

1.2169256

Molar Refractivity

46.496

Polarizability

17.394312

Polar Surface Area

92.35

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

Click here to submit data

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