(E)-2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C22H21N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C22H21N3O5 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\c(cc1)ccc1OCc(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C22H21N3O5/c23-13-18(22(26)24-14-21-2-1-11-29-21)12-16-5-9-20(10-6-16)30-15-17-3-7-19(8-4-17)25(27)28/h3-10,12,21H,1-2,11,14-15H2,(H,24,26)/t21-/m1/s1 |
| InChIK | PDDRUKQGLFYNLO-OAQYLSRUSA-N |
| TotalMolweight | 407.425 |
| Molweight | 407.425 |
| MonoisotopicMass | 407.148122 |
| CLogP | 2.0059 |
| CLogS | -4.749 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 320.12 |
| Relative PSA | 0.2764 |
| PolarSurfaceArea | 117.17 |
| Druglikeness | -7.5577 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (E)-2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide | 2 - (E)-2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
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