Molecule

ID:34590

General Information

Structure

MolImage

Molecular Formula

C₉H₁₆N₂O

Molecular Mass

168.23614

Exact Mass

168.12626314

Charge

0

InChI

InChI=1S/C9H16N2O/c1-2-3-4-5-8-11-9(12)6-7-10/h2-6,8H2,1H3,(H,11,12)

InChIKey

DCCCNVZBXUDMLF-UHFFFAOYSA-N

Canonic Smiles

CCCCCCNC(=O)CC#N

Isomeric Smiles

N#CCC(=O)NCCCCCC

Calculated Properties

JChem

Acid pKa

8.49536

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.3561639

LogD (pH = 7.4)

1.3231627

Log P

1.3566014

Molar Refractivity

47.7616

Polarizability

18.36098

Polar Surface Area

52.89

Rotatable Bonds

6

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