[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate
Formula:C15H12N3O4I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate |
| MolecularFormula | C15H12N3O4I |
| Smiles | N/C(/Cc(cc1)ccc1[N+]([O-])=O)=N/OC(c1cccc(I)c1)=O |
| InChI | InChI=1S/C15H12IN3O4/c16-12-3-1-2-11(9-12)15(20)23-18-14(17)8-10-4-6-13(7-5-10)19(21)22/h1-7,9H,8H2,(H2,17,18) |
| InChIK | OKBGVPLEXFDVHF-UHFFFAOYSA-N |
| TotalMolweight | 425.177 |
| Molweight | 425.177 |
| MonoisotopicMass | 424.987255 |
| CLogP | 2.5857 |
| CLogS | -4.977 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 255.97 |
| Relative PSA | 0.31347 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -7.2494 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate | 2 - [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate
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