Molecule

ID:50950

General Information

Structure

MolImage

Molecular Formula

C₆H₅NO₄

Molecular Mass

155.1082

Exact Mass

155.02185765

Charge

0

InChI

InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H

InChIKey

YHKWFDPEASWKFQ-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cccc(c1O)O

Isomeric Smiles

[N+](=O)(c1c(c(O)ccc1)O)[O-]

Calculated Properties

JChem

Acid pKa

6.723946

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

1.2811719

LogD (pH = 7.4)

0.5671004

Log P

1.3060994

Molar Refractivity

37.3445

Polarizability

13.542665

Polar Surface Area

86.28

Rotatable Bonds

1

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