Molecule

ID:65412

General Information

Structure

MolImage

Molecular Formula

C₄H₇NO₃

Molecular Mass

117.10328

Exact Mass

117.04259309

Charge

0

InChI

InChI=1S/C4H7NO3/c6-5(7)1-4-2-8-3-4/h4H,1-3H2

InChIKey

NVBQHEINHFBKLF-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)CC1COC1

Isomeric Smiles

C1C(CO1)C[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

6.739068

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

-0.16020042

LogD (pH = 7.4)

-0.8802909

Log P

-0.13587996

Molar Refractivity

25.2153

Polarizability

10.119392

Polar Surface Area

52.37

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