1-[(Z)-[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea
Formula:C22H20N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea is a drug-like molecule.
| MolName | 1-[(Z)-[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea |
| MolecularFormula | C22H20N4O5 |
| Smiles | [O-][N+](c(cc1)ccc1OCCOc1c(/C=N\NC(Nc2ccccc2)=O)cccc1)=O |
| InChI | InChI=1S/C22H20N4O5/c27-22(24-18-7-2-1-3-8-18)25-23-16-17-6-4-5-9-21(17)31-15-14-30-20-12-10-19(11-13-20)26(28)29/h1-13,16H,14-15H2,(H2,24,25,27) |
| InChIK | XWLZPXHOAPKYNG-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 | 0.67742 |
| 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)-[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea | 2 - 1-[(Z)-[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]-3-phenylurea
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