Molecule

ID:1572

General Information

Structure

MolImage

Molecular Formula

C₉H₁₇N

Molecular Mass

139.23798

Exact Mass

139.13609955

Charge

0

InChI

InChI=1S/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/t9-/m0/s1

InChIKey

LDFVYCXKPXXSNO-VIFPVBQESA-N

Canonic Smiles

CC1=CC[C@@H](CC1)N(C)C

Isomeric Smiles

CN(C)[C@@H]1CCC(=CC1)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

-1.6015552

LogD (pH = 7.4)

-0.8197579

Log P

1.8708797

Molar Refractivity

46.4009

Polarizability

17.907896

Polar Surface Area

3.24

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.09

LOG S

-0.27

Solubility (Water)

7.44e+01 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