N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-3-nitrobenzamide
Formula:C16H13N4O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-3-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-3-nitrobenzamide |
| MolecularFormula | C16H13N4O5Br |
| Smiles | NC(COc(ccc(/C=N\NC(c1cc([N+]([O-])=O)ccc1)=O)c1)c1Br)=O |
| InChI | InChI=1S/C16H13BrN4O5/c17-13-6-10(4-5-14(13)26-9-15(18)22)8-19-20-16(23)11-2-1-3-12(7-11)21(24)25/h1-8H,9H2,(H2,18,22)(H,20,23) |
| InChIK | WSJGWUUZMMOXNY-UHFFFAOYSA-N |
| TotalMolweight | 421.206 |
| Molweight | 421.206 |
| MonoisotopicMass | 420.006932 |
| CLogP | 1.6674 |
| CLogS | -4.884 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 279.32 |
| Relative PSA | 0.37498 |
| PolarSurfaceArea | 139.6 |
| Druglikeness | -2.3459 |
| Mutagenic | none |
| Tumorigenic | none |
| 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 | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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