Molecule

ID:1984

General Information

Structure

MolImage

Molecular Formula

C₆H₁₃NO₃

Molecular Mass

147.17232

Exact Mass

147.08954328

Charge

0

InChI

InChI=1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m1/s1

InChIKey

OLUWXTFAPJJWPL-RXMQYKEDSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

2.4582765

H Acceptors

4

H Donor

3

LogD (pH = 5.5)

-2.866048

LogD (pH = 7.4)

-2.8687441

Log P

-2.8659077

Molar Refractivity

36.152

Polarizability

14.5027485

Polar Surface Area

83.55

Rotatable Bonds

5

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-2.94

LOG S

-0.16

Solubility (Water)

1.01e+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