[4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzoate
Formula:C23H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzoate is a drug-like molecule.
| MolName | [4-[(E)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzoate |
| MolecularFormula | C23H15N3O5 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c(cc1)ccc1OC(c1ccccc1)=O |
| InChI | InChI=1S/C23H15N3O5/c24-15-18(22(27)25-19-8-10-20(11-9-19)26(29)30)14-16-6-12-21(13-7-16)31-23(28)17-4-2-1-3-5-17/h1-14H,(H,25,27) |
| InChIK | FHTWBATUWKRJNP-UHFFFAOYSA-N |
| TotalMolweight | 413.388 |
| Molweight | 413.388 |
| MonoisotopicMass | 413.101172 |
| CLogP | 3.4972 |
| CLogS | -5.7 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 319.83 |
| Relative PSA | 0.28615 |
| PolarSurfaceArea | 125.01 |
| Druglikeness | -6.8614 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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