Molecule

ID:69313

General Information

Structure

MolImage

Molecular Formula

C₅H₇NO₂

Molecular Mass

113.11458

Exact Mass

113.04767847

Charge

0

InChI

InChI=1S/C5H7NO2/c6-4-2-1-3-5(7)8/h1-3H2,(H,7,8)

InChIKey

YXBVMSQDRLXPQV-UHFFFAOYSA-N

Canonic Smiles

N#CCCCC(=O)O

Isomeric Smiles

C(=O)(CCCC#N)O

Calculated Properties

JChem

Acid pKa

2.4523363

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-2.8202453

LogD (pH = 7.4)

-3.4091666

Log P

0.104034565

Molar Refractivity

27.1173

Polarizability

10.380033

Polar Surface Area

61.09

Rotatable Bonds

3

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