1-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea
Formula:C22H20N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea is a drug-like molecule.
| MolName | 1-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea |
| MolecularFormula | C22H20N4O5 |
| Smiles | [O-][N+](c(cc1)ccc1OCCOc1cc(/C=N\NC(Nc2ccccc2)=O)ccc1)=O |
| InChI | InChI=1S/C22H20N4O5/c27-22(24-18-6-2-1-3-7-18)25-23-16-17-5-4-8-21(15-17)31-14-13-30-20-11-9-19(10-12-20)26(28)29/h1-12,15-16H,13-14H2,(H2,24,25,27) |
| InChIK | VZBYDFISUFVXJZ-UHFFFAOYSA-N |
| TotalMolweight | 420.424 |
| Molweight | 420.424 |
| MonoisotopicMass | 420.143371 |
| CLogP | 3.6289 |
| CLogS | -5.965 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 329.4 |
| Relative PSA | 0.29718 |
| PolarSurfaceArea | 117.77 |
| Druglikeness | -8.6 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.70968 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea | 2 - 1-[(Z)-[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea
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