[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2,2-diphenylacetate
Formula:C21H17N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2,2-diphenylacetate is a drug-like molecule.
| MolName | [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2,2-diphenylacetate |
| MolecularFormula | C21H17N3O4 |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N/OC(C(c1ccccc1)c1ccccc1)=O |
| InChI | InChI=1S/C21H17N3O4/c22-20(17-11-13-18(14-12-17)24(26)27)23-28-21(25)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H,(H2,22,23) |
| InChIK | LIKNCXQJSAJBET-UHFFFAOYSA-N |
| TotalMolweight | 375.383 |
| Molweight | 375.383 |
| MonoisotopicMass | 375.121907 |
| CLogP | 3.6762 |
| CLogS | -5.11 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 288.19 |
| Relative PSA | 0.27843 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -7.2035 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 10 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2,2-diphenylacetate | 2 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2,2-diphenylacetate
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