Molecule

ID:72041

General Information

Structure

Molecular Formula

C₆H₇NO

Molecular Mass

109.12588

Exact Mass

109.05276385

Charge

0

InChI

InChI=1S/C6H7NO/c1-4-6(2,3)7-5-8/h1H,2-3H3

InChIKey

MLNDYEGREMKGDO-UHFFFAOYSA-N

Canonic Smiles

O=C=NC(C#C)(C)C

Isomeric Smiles

C(=NC(C#C)(C)C)=O

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.8826152

LogD (pH = 7.4)

0.8826152

Log P

0.8826152

Molar Refractivity

29.9754

Polarizability

11.188356

Polar Surface Area

29.43

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity