Molecule

ID:3608

General Information

Structure

Molecular Formula

C₉H₁₁NO₂

Molecular Mass

165.18914

Exact Mass

165.0789786

Charge

0

InChI

InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1

InChIKey

DXGAIOIQACHYRK-QMMMGPOBSA-N

Canonic Smiles

O=C[C@H](Cc1ccc(cc1)O)N

Isomeric Smiles

N[C@H](C=O)Cc1ccc(cc1)O

Calculated Properties

JChem

Acid pKa

9.510659

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-1.516142

LogD (pH = 7.4)

0.14554186

Log P

0.47789937

Molar Refractivity

46.1718

Polarizability

18.051952

Polar Surface Area

63.32

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.08

LOG S

-1.78

Solubility (Water)

2.77e+00 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