Molecule

ID:3234

General Information

Structure

MolImage

Molecular Formula

C₄H₁₂NO₃+

Molecular Mass

122.14298

Exact Mass

122.08171825

Charge

1

InChI

InChI=1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1

InChIKey

DRDCQJADRSJFFD-UHFFFAOYSA-N

Canonic Smiles

OC[N+](CO)(CO)C

Isomeric Smiles

C[N+](CO)(CO)CO

Calculated Properties

JChem

Acid pKa

11.839708

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

-5.712167

LogD (pH = 7.4)

-5.7118707

Log P

-5.71217

Molar Refractivity

39.2071

Polarizability

11.524969

Polar Surface Area

60.69

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.1

LOG S

-0.73

Solubility (Water)

2.97e+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