Molecule

ID:69334

General Information

Structure

MolImage

Molecular Formula

C₇H₇NO₃

Molecular Mass

153.13538

Exact Mass

153.04259309

Charge

0

InChI

InChI=1S/C7H7NO3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3

InChIKey

AQDKZPFDOWHRDZ-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

c1(c(cccc1[N+](=O)[O-])C)O

Calculated Properties

JChem

Acid pKa

7.0528584

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.1111956

LogD (pH = 7.4)

1.6227247

Log P

2.123086

Molar Refractivity

39.4006

Polarizability

14.612485

Polar Surface Area

63.37

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