Molecule

ID:3552

General Information

Structure

Molecular Formula

C₄H₇NO₃

Molecular Mass

117.10328

Exact Mass

117.04259309

Charge

0

InChI

InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1

InChIKey

SAUCHDKDCUROAO-VKHMYHEASA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

1.8723114

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-3.065052

LogD (pH = 7.4)

-3.4106026

Log P

-3.0602758

Molar Refractivity

25.5346

Polarizability

10.338728

Polar Surface Area

80.39

Rotatable Bonds

2

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-2.63

LOG S

0.25

Solubility (Water)

2.06e+02 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