(4E)-4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
Formula:C20H18N2O2Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is a drug-like molecule.
| MolName | (4E)-4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one |
| MolecularFormula | C20H18N2O2Cl2 |
| Smiles | O=C1OC(c2ccccc2)=N/C1=C/c(cc1)ccc1N(CCCl)CCCl |
| InChI | InChI=1S/C20H18Cl2N2O2/c21-10-12-24(13-11-22)17-8-6-15(7-9-17)14-18-20(25)26-19(23-18)16-4-2-1-3-5-16/h1-9,14H,10-13H2 |
| InChIK | XLPONWKZDMLPSZ-UHFFFAOYSA-N |
| TotalMolweight | 389.281 |
| Molweight | 389.281 |
| MonoisotopicMass | 388.074532 |
| CLogP | 3.7594 |
| CLogS | -5.357 |
| H Acceptors | 4 |
| TotalSurfaceArea | 291.13 |
| Relative PSA | 0.13087 |
| PolarSurfaceArea | 41.9 |
| Druglikeness | 4.4131 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 7 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (4E)-4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one | 2 - (4E)-4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
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