Molecule

ID:51153

General Information

Structure

Molecular Formula

C₁₀H₁₁NO₃

Molecular Mass

193.19924

Exact Mass

193.07389322

Charge

0

InChI

InChI=1S/C10H11NO3/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H2,11,12)(H,13,14)

InChIKey

HOJJHPIMYDUOKD-UHFFFAOYSA-N

Canonic Smiles

NC(=O)CCc1ccc(cc1)C(=O)O

Isomeric Smiles

C(=O)(c1ccc(cc1)CCC(=O)N)O

Calculated Properties

JChem

Acid pKa

4.0679593

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-0.538154

LogD (pH = 7.4)

-2.2126017

Log P

0.9062031

Molar Refractivity

51.045

Polarizability

19.413692

Polar Surface Area

80.39

Rotatable Bonds

4

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity