Molecule

ID:36971

General Information

Structure

Molecular Formula

C₇H₁₁NO

Molecular Mass

125.16834

Exact Mass

125.08406398

Charge

0

InChI

InChI=1S/C7H11NO/c8-4-3-7-2-1-5-9-6-7/h7H,1-3,5-6H2

InChIKey

XSWUJVPKHBPWCO-UHFFFAOYSA-N

Canonic Smiles

N#CCC1CCCOC1

Isomeric Smiles

C1COCC(C1)CC#N

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.52216417

LogD (pH = 7.4)

0.52216417

Log P

0.52216417

Molar Refractivity

34.8718

Polarizability

13.433679

Polar Surface Area

33.02

Rotatable Bonds

1

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