Molecule

ID:125451

General Information

Structure

MolImage

Molecular Formula

C₉H₁₉NO₂

Molecular Mass

173.25266

Exact Mass

173.14157885

Charge

0

InChI

InChI=1S/C9H19NO2/c1-6(2)7(3)8(5-10)4-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)

InChIKey

IASDTUBNBCYCJG-UHFFFAOYSA-N

Canonic Smiles

NCC(C(C(C)C)C)CC(=O)O

Isomeric Smiles

O=C(O)CC(CN)C(C)C(C)C

Calculated Properties

JChem

Acid pKa

4.8391204

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-1.1258831

LogD (pH = 7.4)

-1.0574976

Log P

-1.0585955

Molar Refractivity

48.2286

Polarizability

19.344717

Polar Surface Area

63.32

Rotatable Bonds

5

Lipinski's Rule of Five

true

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