Molecule

ID:115961

General Information

Structure

MolImage

Molecular Formula

C₉H₁₇NO₂

Molecular Mass

171.23678

Exact Mass

171.12592879

Charge

0

InChI

InChI=1S/C9H17NO2/c1-2-3-4-5-6-7-8(10)9(11)12/h2,8H,1,3-7,10H2,(H,11,12)

InChIKey

LKMSSWRWDBZUFC-UHFFFAOYSA-N

Canonic Smiles

C=CCCCCCC(C(=O)O)N

Isomeric Smiles

C(=O)(C(N)CCCCCC=C)O

Calculated Properties

JChem

Acid pKa

2.864973

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-0.39917895

LogD (pH = 7.4)

-0.4013738

Log P

-0.39869168

Molar Refractivity

48.0704

Polarizability

19.101658

Polar Surface Area

63.32

Rotatable Bonds

7

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity