[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-iodobenzoate
Formula:C14H10N3O4I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-iodobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-iodobenzoate |
| MolecularFormula | C14H10N3O4I |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N/OC(c1cccc(I)c1)=O |
| InChI | InChI=1S/C14H10IN3O4/c15-11-3-1-2-10(8-11)14(19)22-17-13(16)9-4-6-12(7-5-9)18(20)21/h1-8H,(H2,16,17) |
| InChIK | ZBRPSWBVMIGGCD-UHFFFAOYSA-N |
| TotalMolweight | 411.15 |
| Molweight | 411.15 |
| MonoisotopicMass | 410.971605 |
| CLogP | 2.5876 |
| CLogS | -5.012 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 242.21 |
| Relative PSA | 0.33128 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -7.1913 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-iodobenzoate | 2 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-iodobenzoate
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