Molecule

ID:24377

General Information

Structure

MolImage

Molecular Formula

C₆H₁₂N₂

Molecular Mass

112.17288

Exact Mass

112.10004839

Charge

0

InChI

InChI=1S/C6H12N2/c1-6(2)8-5-3-4-7/h6,8H,3,5H2,1-2H3

InChIKey

XBAXAJAODIQLCI-UHFFFAOYSA-N

Canonic Smiles

CC(NCCC#N)C

Isomeric Smiles

N#CCCNC(C)C

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-2.1776507

LogD (pH = 7.4)

-0.44416967

Log P

0.3534494

Molar Refractivity

33.6241

Polarizability

13.150498

Polar Surface Area

35.82

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity