2-(4-bromo-2-nitrophenoxy)-N-[(Z)-[(E)-3-(2-chlorophenyl)prop-2-enylidene]amino]acetamide
Formula:C17H13N3O4BrCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-[(E)-3-(2-chlorophenyl)prop-2-enylidene]amino]acetamide is a drug-like molecule.
| MolName | 2-(4-bromo-2-nitrophenoxy)-N-[(Z)-[(E)-3-(2-chlorophenyl)prop-2-enylidene]amino]acetamide |
| MolecularFormula | C17H13N3O4BrCl |
| Smiles | [O-][N+](c(cc(cc1)Br)c1OCC(N/N=C\C=C\c(cccc1)c1Cl)=O)=O |
| InChI | InChI=1S/C17H13BrClN3O4/c18-13-7-8-16(15(10-13)22(24)25)26-11-17(23)21-20-9-3-5-12-4-1-2-6-14(12)19/h1-10H,11H2,(H,21,23) |
| InChIK | FPWQHVGMKSPZJJ-UHFFFAOYSA-N |
| TotalMolweight | 438.664 |
| Molweight | 438.664 |
| MonoisotopicMass | 436.977795 |
| CLogP | 3.2044 |
| CLogS | -5.823 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 294.97 |
| Relative PSA | 0.25911 |
| PolarSurfaceArea | 96.51 |
| Druglikeness | -2.5774 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(4-bromo-2-nitrophenoxy)-N-[(Z)-[(E)-3-(2-chlorophenyl)prop-2-enylidene]amino]acetamide | 2 - 2-(4-bromo-2-nitrophenoxy)-N-[(Z)-[(E)-3-(2-chlorophenyl)prop-2-enylidene]amino]acetamide
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