Molecule

ID:127892

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₅NO

Molecular Mass

177.2429

Exact Mass

177.11536411

Charge

0

InChI

InChI=1S/C11H15NO/c1-3-12-11(9(2)13)10-7-5-4-6-8-10/h4-8,11-12H,3H2,1-2H3

InChIKey

GHVCNLDRNVGRJP-UHFFFAOYSA-N

Canonic Smiles

CCNC(c1ccccc1)C(=O)C

Isomeric Smiles

CCNC(C(=O)C)c1ccccc1

Calculated Properties

JChem

Acid pKa

17.419178

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.5657494

LogD (pH = 7.4)

1.1685427

Log P

1.9079677

Molar Refractivity

53.4356

Polarizability

21.148998

Polar Surface Area

29.1

Rotatable Bonds

4

Lipinski's Rule of Five

true

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