Molecule

ID:130146

General Information

Structure

MolImage

Molecular Formula

C₆H₇NO

Molecular Mass

109.12588

Exact Mass

109.05276385

Charge

0

InChI

InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m1/s1

InChIKey

DDUFYKNOXPZZIW-UHNVWZDZSA-N

Canonic Smiles

C1[C@H]2C=C[C@@H]1NC2=O

Isomeric Smiles

O=C1N[C@H]2C=C[C@@H]1C2

Calculated Properties

JChem

Acid pKa

14.183221

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

-0.21183439

LogD (pH = 7.4)

-0.21183443

Log P

-0.21183437

Molar Refractivity

30.3346

Polarizability

11.299311

Polar Surface Area

29.1

Rotatable Bonds

0

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

References

Bioactivity