Molecule

ID:3286

General Information

Structure

Molecular Formula

C₉H₁₂NO₄P

Molecular Mass

229.169641

Exact Mass

229.0503945

Charge

0

InChI

InChI=1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)

InChIKey

KGNSYMGWPCEFDZ-UHFFFAOYSA-N

Canonic Smiles

CCc1ccc(cc1)NC(=O)P(=O)(O)O

Isomeric Smiles

c1(ccc(cc1)NC(=O)P(=O)(O)O)CC

Calculated Properties

JChem

Acid pKa

0.3442187

H Acceptors

4

H Donor

3

LogD (pH = 5.5)

-1.033574

LogD (pH = 7.4)

-2.4994452

Log P

1.5773011

Molar Refractivity

56.9926

Polarizability

21.256254

Polar Surface Area

86.63

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.83

LOG S

-2.24

Solubility (Water)

1.32e+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