Molecule

ID:3676

General Information

Structure

Molecular Formula

C₄H₇N

Molecular Mass

69.10508

Exact Mass

69.05784923

Charge

0

InChI

InChI=1S/C4H7N/c1-3-4-5-2/h3-4H2,1H3

InChIKey

FFDKYFGBIQQMSR-UHFFFAOYSA-N

Canonic Smiles

[C-]#[N+]CCC

Isomeric Smiles

CCC[N+]#[C-]

Calculated Properties

JChem

Acid pKa

16.21645

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

-1.0790787

LogD (pH = 7.4)

-1.0790787

Log P

-1.0790787

Molar Refractivity

30.7842

Polarizability

8.43335

Polar Surface Area

4.36

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.62

LOG S

-2.0

Solubility (Water)

1.24e+00 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity