2-bromo-N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
Formula:C21H13N4O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-bromo-N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 2-bromo-N-[(Z)-[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide |
| MolecularFormula | C21H13N4O4Br |
| Smiles | N#Cc(cc(cc1)[N+]([O-])=O)c1Oc1ccc(/C=N\NC(c(cccc2)c2Br)=O)cc1 |
| InChI | InChI=1S/C21H13BrN4O4/c22-19-4-2-1-3-18(19)21(27)25-24-13-14-5-8-17(9-6-14)30-20-10-7-16(26(28)29)11-15(20)12-23/h1-11,13H,(H,25,27) |
| InChIK | HJBYSTDAMAUUDK-UHFFFAOYSA-N |
| TotalMolweight | 465.262 |
| Molweight | 465.262 |
| MonoisotopicMass | 464.012017 |
| CLogP | 4.2364 |
| CLogS | -8.085 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 320.76 |
| Relative PSA | 0.28055 |
| PolarSurfaceArea | 120.3 |
| Druglikeness | -6.9295 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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