[4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
Formula:C20H14N3O4I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate |
| MolecularFormula | C20H14N3O4I |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc1)ccc1OC(c(cccc1)c1I)=O)=O |
| InChI | InChI=1S/C20H14IN3O4/c21-19-4-2-1-3-18(19)20(25)28-17-11-5-14(6-12-17)13-22-23-15-7-9-16(10-8-15)24(26)27/h1-13,23H |
| InChIK | XIRQGURODVFWMT-UHFFFAOYSA-N |
| TotalMolweight | 487.248 |
| Molweight | 487.248 |
| MonoisotopicMass | 487.002905 |
| CLogP | 5.7869 |
| CLogS | -6.095 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 306.7 |
| Relative PSA | 0.2492 |
| PolarSurfaceArea | 96.51 |
| Druglikeness | -2.8175 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate | 2 - [4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
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