[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(1-bromonaphthalen-2-yl)oxyacetate
Formula:C19H14N3O5Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(1-bromonaphthalen-2-yl)oxyacetate is a drug-like molecule.
| MolName | [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(1-bromonaphthalen-2-yl)oxyacetate |
| MolecularFormula | C19H14N3O5Br |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N/OC(COc(ccc1ccccc11)c1Br)=O |
| InChI | InChI=1S/C19H14BrN3O5/c20-18-15-4-2-1-3-12(15)7-10-16(18)27-11-17(24)28-22-19(21)13-5-8-14(9-6-13)23(25)26/h1-10H,11H2,(H2,21,22) |
| InChIK | OQJGKBGEORMLDJ-UHFFFAOYSA-N |
| TotalMolweight | 444.24 |
| Molweight | 444.24 |
| MonoisotopicMass | 443.011683 |
| CLogP | 3.645 |
| CLogS | -6.216 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 292.92 |
| Relative PSA | 0.30807 |
| PolarSurfaceArea | 119.73 |
| Druglikeness | -9.4493 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(1-bromonaphthalen-2-yl)oxyacetate | 2 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(1-bromonaphthalen-2-yl)oxyacetate
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