Molecule

ID:70941

General Information

Structure

Molecular Formula

C₆H₇N₃O

Molecular Mass

137.13928

Exact Mass

137.05891186

Charge

0

InChI

InChI=1S/C6H7N3O/c7-4-1-2-5(6(8)10)9-3-4/h1-3H,7H2,(H2,8,10)

InChIKey

CSHTYFRLFVBNHB-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(nc1)C(=O)N

Isomeric Smiles

c1(ccc(cn1)N)C(=O)N

Calculated Properties

JChem

Acid pKa

14.934832

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-0.83690226

LogD (pH = 7.4)

-0.83686244

Log P

-0.83686197

Molar Refractivity

37.3079

Polarizability

13.44174

Polar Surface Area

82.0

Rotatable Bonds

1

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