Molecule

ID:108354

General Information

Structure

MolImage

Molecular Formula

C₄H₉NO₄

Molecular Mass

135.11856

Exact Mass

135.05315777

Charge

0

InChI

InChI=1S/C4H6O4.H3N/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);1H3

InChIKey

ZBALFGIGLVIXBV-UHFFFAOYSA-N

Canonic Smiles

[O-]C(=O)CCC(=O)O.[NH4+]

Isomeric Smiles

[NH4+].OC(=O)CCC(=O)[O-]

Calculated Properties

JChem

Acid pKa

3.5541666

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-2.5536554

LogD (pH = 7.4)

-5.4738803

Log P

-0.39848298

Molar Refractivity

34.3741

Polarizability

9.264066

Polar Surface Area

77.43

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity