Molecule

ID:61787

General Information

Structure

MolImage

Molecular Formula

C₇H₁₃NO

Molecular Mass

127.18422

Exact Mass

127.09971404

Charge

0

InChI

InChI=1S/C7H13NO/c1-2-7(4-8-3-1)5-9-6-7/h8H,1-6H2

InChIKey

SDESQEIYRGXXPA-UHFFFAOYSA-N

Canonic Smiles

C1CCC2(CN1)COC2

Isomeric Smiles

C1OCC21CNCCC2

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-3.2188451

LogD (pH = 7.4)

-2.523397

Log P

6.225953E-4

Molar Refractivity

35.7444

Polarizability

14.382755

Polar Surface Area

21.26

Rotatable Bonds

0

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