Molecule

ID:108191

General Information

Structure

MolImage

Molecular Formula

C₈H₁₅NO₃

Molecular Mass

173.2096

Exact Mass

173.10519335

Charge

0

InChI

InChI=1S/C8H15NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)

InChIKey

JDMCEGLQFSOMQH-UHFFFAOYSA-N

Canonic Smiles

CCCCC(C(=O)O)NC(=O)C

Isomeric Smiles

CCCCC(NC(=O)C)C(=O)O

Calculated Properties

JChem

Acid pKa

4.2019005

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-0.6650939

LogD (pH = 7.4)

-2.3803685

Log P

0.651795

Molar Refractivity

43.6671

Polarizability

17.246698

Polar Surface Area

66.4

Rotatable Bonds

5

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity