Molecule

ID:90754

General Information

Structure

Molecular Formula

C₄H₇NO

Molecular Mass

85.10448

Exact Mass

85.05276385

Charge

0

InChI

InChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2

InChIKey

QGKLPGKXAVVPOJ-UHFFFAOYSA-N

Canonic Smiles

O=C1CNCC1

Isomeric Smiles

N1CC(=O)CC1

Calculated Properties

JChem

Acid pKa

17.080202

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-2.7609324

LogD (pH = 7.4)

-1.0402718

Log P

-0.44692788

Molar Refractivity

22.4694

Polarizability

8.974372

Polar Surface Area

29.1

Rotatable Bonds

0

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