[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate
Formula:C21H17N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate |
| MolecularFormula | C21H17N3O4 |
| Smiles | N/C(/c1cccc([N+]([O-])=O)c1)=N/OC(Cc(cc1)ccc1-c1ccccc1)=O |
| InChI | InChI=1S/C21H17N3O4/c22-21(18-7-4-8-19(14-18)24(26)27)23-28-20(25)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-12,14H,13H2,(H2,22,23) |
| InChIK | KTPIJEJNSHMALF-UHFFFAOYSA-N |
| TotalMolweight | 375.383 |
| Molweight | 375.383 |
| MonoisotopicMass | 375.121907 |
| CLogP | 3.8078 |
| CLogS | -6.047 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 289.45 |
| Relative PSA | 0.27722 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -8.8495 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64286 |
| 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 | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate
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