4-[[2-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
Formula:C18H14N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[2-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate is a drug-like molecule.
| MolName | 4-[[2-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate |
| MolecularFormula | C18H14N3O4 |
| Smiles | N#CCC(N/N=C\c(cccc1)c1OCc(cc1)ccc1C([O-])=O)=O |
| InChI | InChI=1S/C18H15N3O4/c19-10-9-17(22)21-20-11-15-3-1-2-4-16(15)25-12-13-5-7-14(8-6-13)18(23)24/h1-8,11H,9,12H2,(H,21,22)(H,23,24)/p-1 |
| InChIK | PBMANURMEMXPOD-UHFFFAOYSA-M |
| TotalMolweight | 336.326 |
| Molweight | 336.326 |
| MonoisotopicMass | 336.098432 |
| CLogP | 0.215 |
| CLogS | -4.323 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 271.5 |
| Relative PSA | 0.32004 |
| PolarSurfaceArea | 114.61 |
| Druglikeness | -3.1525 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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