Molecule

ID:2083

General Information

Structure

MolImage

Molecular Formula

C₅H₉NO₄

Molecular Mass

147.12926

Exact Mass

147.05315777

Charge

0

InChI

InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1

InChIKey

JJIHLJJYMXLCOY-BYPYZUCNSA-N

Canonic Smiles

OC[C@@H](C(=O)O)NC(=O)C

Isomeric Smiles

CC(=O)N[C@@H](CO)C(=O)O

Calculated Properties

JChem

Acid pKa

3.611003

H Acceptors

4

H Donor

3

LogD (pH = 5.5)

-3.6915202

LogD (pH = 7.4)

-5.145944

Log P

-1.8067747

Molar Refractivity

31.4848

Polarizability

12.505613

Polar Surface Area

86.63

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.36

LOG S

-0.24

Solubility (Water)

8.46e+01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity