Molecule

ID:5541

General Information

Structure

Molecular Formula

C₉H₁₃NO₂

Molecular Mass

167.20502

Exact Mass

167.09462866

Charge

0

InChI

InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1

InChIKey

IFTWVTAUEXLCHB-QMMMGPOBSA-N

Canonic Smiles

N[C@H](C(O)O)Cc1ccccc1

Isomeric Smiles

C(O)(O)[C@@H](N)Cc1ccccc1

Calculated Properties

JChem

Acid pKa

11.852498

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

-2.455127

LogD (pH = 7.4)

-1.0214351

Log P

0.39311656

Molar Refractivity

46.2788

Polarizability

18.538004

Polar Surface Area

66.48

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.01

LOG S

-1.11

Solubility (Water)

1.30e+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