Molecule

ID:2889

General Information

Structure

Molecular Formula

C₅H₉NO₃

Molecular Mass

131.12986

Exact Mass

131.05824315

Charge

0

InChI

InChI=1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m1/s1

InChIKey

HKPCHCJYQVJLIZ-DMTCNVIQSA-N

Canonic Smiles

N[C@H](C(=O)O)C[C@@H]1CO1

Isomeric Smiles

N[C@@H](C[C@@H]1CO1)C(=O)O

Calculated Properties

JChem

Acid pKa

2.0808396

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-3.296743

LogD (pH = 7.4)

-3.3002253

Log P

-3.296749

Molar Refractivity

29.3588

Polarizability

12.049111

Polar Surface Area

75.85

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-2.93

LOG S

0.54

Solubility (Water)

4.57e+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