Molecule

ID:1891

General Information

Structure

MolImage

Molecular Formula

C₉H₁₉NO

Molecular Mass

157.25326

Exact Mass

157.14666423

Charge

0

InChI

InChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/t9-/m0/s1

InChIKey

YWFHDUFNGSJLTL-VIFPVBQESA-N

Canonic Smiles

CCCCCC[C@@H](NC=O)C

Isomeric Smiles

CCCCCC[C@H](C)NC=O

Calculated Properties

JChem

Acid pKa

16.792318

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.2188683

LogD (pH = 7.4)

2.218869

Log P

2.218869

Molar Refractivity

46.9675

Polarizability

18.514233

Polar Surface Area

29.1

Rotatable Bonds

6

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.66

LOG S

-2.31

Solubility (Water)

7.62e-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