Molecule

ID:63532

General Information

Structure

MolImage

Molecular Formula

C₅H₁₁NO

Molecular Mass

101.14694

Exact Mass

101.08406398

Charge

0

InChI

InChI=1S/C5H11NO/c6-3-4-1-5(7)2-4/h4-5,7H,1-3,6H2/t4-,5+

InChIKey

KOAINJWHBAJGSO-SYDPRGILSA-N

Canonic Smiles

NC[C@@H]1C[C@@H](C1)O

Isomeric Smiles

C1[C@@H](O)C[C@H]1CN

Calculated Properties

JChem

Acid pKa

15.5192995

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-3.802483

LogD (pH = 7.4)

-3.1879213

Log P

-0.7870315

Molar Refractivity

28.1313

Polarizability

11.356206

Polar Surface Area

46.25

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