Molecule

ID:35681

General Information

Structure

MolImage

Molecular Formula

C₉H₂₁N₃

Molecular Mass

171.28314

Exact Mass

171.17354769

Charge

0

InChI

InChI=1S/C9H21N3/c1-2-4-11-6-8-12(5-3-10)9-7-11/h2-10H2,1H3

InChIKey

ATEODQJDWRKKOG-UHFFFAOYSA-N

Canonic Smiles

CCCN1CCN(CC1)CCN

Isomeric Smiles

N1(CCN(CC1)CCC)CCN

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-5.8991294

LogD (pH = 7.4)

-3.1747618

Log P

0.11963558

Molar Refractivity

53.2606

Polarizability

21.17821

Polar Surface Area

32.5

Rotatable Bonds

4

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