Molecule

ID:4163

General Information

Structure

MolImage

Molecular Formula

C₇H₆ClNO₃

Molecular Mass

187.58044

Exact Mass

187.00362074

Charge

0

InChI

InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)

InChIKey

VWEPFJPQZFIOAU-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ccc(c(c1N)O)Cl

Isomeric Smiles

Nc1c(ccc(Cl)c1O)C(=O)O

Calculated Properties

JChem

Acid pKa

4.5566087

H Acceptors

4

H Donor

3

LogD (pH = 5.5)

0.66610324

LogD (pH = 7.4)

-1.1049076

Log P

1.7523822

Molar Refractivity

44.8003

Polarizability

16.444416

Polar Surface Area

83.55

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.62

LOG S

-2.0

Solubility (Water)

1.86e+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