Metronidazole

Compound Structure

CAS Number: 443-48-1

Molecular Mass: 171.15 g/mol

Formula: C6H9N3O3

Smiles: Cc1ncc([N+](=O)[O-])n1CCO

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Butanol 293.15 - 10.01 [165]
1-Butanol 297.55 - 10.78 [165]
1-Butanol 302.55 - 12.91 [165]
1-Butanol 307.55 - 17.01 [165]
1-Butanol 312.35 - 20.68 [165]
1-Butanol 317.85 - 24.46 [165]
1-Butanol 322.35 - 30.22 [165]
Chloroform 293.15 - 2.731 [165]
Chloroform 297.55 - 3.4 [165]
Chloroform 302.55 - 4.775 [165]
Chloroform 307.55 - 6.057 [165]
Chloroform 312.35 - 7.52 [165]
Chloroform 317.85 - 8.672 [165]
Diethylene Glycol Monoethyl Ether 298.15 - 26.51 [166]
Diethylene Glycol Monoethyl Ether 303.15 - 29.0 [166]
Diethylene Glycol Monoethyl Ether 308.15 - 31.08 [166]
Diethylene Glycol Monoethyl Ether 313.15 - 33.41 [166]
Diethylene Glycol Monoethyl Ether 318.15 - 35.86 [166]
Diethylene Glycol Monoethyl Ether 323.15 - 38.29 [166]
Diethylene Glycol Monoethyl Ether 328.15 - 41.6 [166]
Diethylene Glycol Monoethyl Ether 333.15 - 45.46 [166]
Ethanol 293.15 - 12.75 [165]
Ethanol 297.55 - 17.49 [165]
Ethanol 302.55 - 18.71 [165]
Ethanol 307.55 - 22.18 [165]
Ethanol 312.35 - 28.35 [165]
Ethanol 317.85 - 34.95 [165]
Ethanol 322.35 - 41.64 [165]
Ethyl acetate 293.15 - 5.248 [165]
Ethyl acetate 297.55 - 6.899 [165]
Ethyl acetate 302.55 - 8.597 [165]
Ethyl acetate 307.55 - 10.44 [165]
Ethyl acetate 312.35 - 12.23 [165]
Ethyl acetate 317.85 - 15.12 [165]
Ethyl acetate 322.35 - 20.51 [165]
Isopropanol 293.15 - 8.899 [165]
Isopropanol 297.55 - 10.34 [165]
Isopropanol 302.55 - 12.44 [165]
Isopropanol 307.55 - 13.61 [165]
Isopropanol 312.35 - 17.53 [165]
Isopropanol 317.85 - 22.37 [165]
Isopropanol 322.35 - 27.39 [165]
Methanol 293.15 - 27.25 [165]
Methanol 297.55 - 32.2 [165]
Methanol 302.55 - 38.99 [165]
Methanol 307.55 - 47.13 [165]
Methanol 312.35 - 57.59 [165]
Methanol 317.85 - 71.1 [165]
Methanol 322.35 - 83.54 [165]
Water 293.15 - 8.277 [165]
Water 298.15 - 10.53 [166]
Water 298.45 - 9.908 [165]
Water 303.15 - 11.27 [166]
Water 306.95 - 13.79 [165]
Water 308.15 - 12.1 [166]
Water 308.65 - 14.38 [165]
Water 313.15 - 17.05 [165]
Water 313.15 - 12.93 [166]
Water 318.05 - 20.37 [165]
Water 318.15 - 13.85 [166]
Water 322.95 - 24.9 [165]
Water 323.15 - 14.95 [166]
Water 328.15 - 15.9 [166]
Water 333.15 - 17.03 [166]

Molecule 3D descriptors

Descriptor Value
PMI1 414.6769
PMI2 553.9450
PMI3 823.1147
NPR1 0.5038
NPR2 0.6730
RadiusOfGyration 2.2878
InertialShapeFactor 0.0016
Eccentricity 0.8638
Asphericity 0.1611
SpherocityIndex 0.3097
PBF 0.6701