Molecule

ID:1335

General Information

Structure

Molecular Formula

C₁₂H₁₆N₂

Molecular Mass

188.26884

Exact Mass

188.13134852

Charge

0

InChI

InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3

InChIKey

IQUFSXIQAFPIMR-UHFFFAOYSA-N

Canonic Smiles

CC(Cc1ccccc1)NCCC#N

Isomeric Smiles

N(C(Cc1ccccc1)C)CCC#N

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.31746393

LogD (pH = 7.4)

1.4051526

Log P

2.0097759

Molar Refractivity

58.2431

Polarizability

22.696243

Polar Surface Area

35.82

Rotatable Bonds

5

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.14

LOG S

-3.01

Solubility (Water)

1.84e-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