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CAS No. : | 33545-41-4 | MDL No. : | MFCD03778977 |
Formula : | C9H7NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VTEZSUGFQUZAQW-UHFFFAOYSA-N |
M.W : | 193.16 | Pubchem ID : | 5214769 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.48 |
TPSA : | 65.47 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.54 cm/s |
Log Po/w (iLOGP) : | 2.23 |
Log Po/w (XLOGP3) : | 1.32 |
Log Po/w (WLOGP) : | 1.72 |
Log Po/w (MLOGP) : | -0.06 |
Log Po/w (SILICOS-IT) : | 1.69 |
Consensus Log Po/w : | 1.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.2 |
Solubility : | 1.22 mg/ml ; 0.00631 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.3 |
Solubility : | 0.977 mg/ml ; 0.00506 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.05 |
Solubility : | 0.173 mg/ml ; 0.000893 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.99 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydroxylamine hydrochloride; sodium ethanolate In ethanol |
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