[4-[(E)-2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
Formula:C23H14N3O5I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate is not a drug-like molecule.
| MolName | [4-[(E)-2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C23H14N3O5I |
| Smiles | N#C/C(/C(Nc1cccc(I)c1)=O)=C\c(cc1)ccc1OC(c1cc([N+]([O-])=O)ccc1)=O |
| InChI | InChI=1S/C23H14IN3O5/c24-18-4-2-5-19(13-18)26-22(28)17(14-25)11-15-7-9-21(10-8-15)32-23(29)16-3-1-6-20(12-16)27(30)31/h1-13H,(H,26,28) |
| InChIK | YGOZLIBPGJJLCE-UHFFFAOYSA-N |
| TotalMolweight | 539.28 |
| Molweight | 539.28 |
| MonoisotopicMass | 538.99782 |
| CLogP | 3.9343 |
| CLogS | -6.716 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 346.11 |
| Relative PSA | 0.26442 |
| PolarSurfaceArea | 125.01 |
| Druglikeness | -6.3617 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(E)-2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate | 2 - [4-[(E)-2-cyano-3-(3-iodoanilino)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
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