Molecule

ID:34600

General Information

Structure

MolImage

Molecular Formula

C₅H₉N₃O

Molecular Mass

127.14446

Exact Mass

127.07456192

Charge

0

InChI

InChI=1S/C5H9N3O/c1-3(2)4-7-8-5(6)9-4/h3H,1-2H3,(H2,6,8)

InChIKey

IIOLDHZNWWMEHN-UHFFFAOYSA-N

Canonic Smiles

CC(c1nnc(o1)N)C

Isomeric Smiles

n1c(oc(n1)N)C(C)C

Calculated Properties

JChem

Acid pKa

12.906298

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.1765958

LogD (pH = 7.4)

0.17659517

Log P

0.17659645

Molar Refractivity

34.7994

Polarizability

12.090276

Polar Surface Area

64.94

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