Molecule

ID:4052

General Information

Structure

MolImage

Molecular Formula

C₇H₇NO₃

Molecular Mass

153.13538

Exact Mass

153.04259309

Charge

0

InChI

InChI=1S/C7H7NO3/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3,9-10H,(H2,8,11)

InChIKey

QCIDBNKTKNBPKM-UHFFFAOYSA-N

Canonic Smiles

NC(=O)c1cccc(c1O)O

Isomeric Smiles

NC(=O)c1cccc(O)c1O

Calculated Properties

JChem

Acid pKa

8.324558

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

0.8661105

LogD (pH = 7.4)

0.8183345

Log P

0.8667555

Molar Refractivity

39.0982

Polarizability

14.439364

Polar Surface Area

83.55

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.42

LOG S

-1.36

Solubility (Water)

6.71e+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