Molecule

ID:6797

General Information

Structure

MolImage

Molecular Formula

C₄H₁₁NO

Molecular Mass

89.13624

Exact Mass

89.08406398

Charge

0

InChI

InChI=1S/C4H11NO/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3

InChIKey

KODLUXHSIZOKTG-UHFFFAOYSA-N

Canonic Smiles

CCC(CN)O

Isomeric Smiles

OC(CC)CN

Calculated Properties

JChem

Acid pKa

14.914596

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-3.3732274

LogD (pH = 7.4)

-2.5124216

Log P

-0.37646344

Molar Refractivity

25.1539

Polarizability

10.242338

Polar Surface Area

46.25

Rotatable Bonds

2

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