(E)-3-(3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
Formula:C20H21N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide |
| MolecularFormula | C20H21N3O3 |
| Smiles | [O-][N+](c1cc(/C=C/C(Nc2ccc(CN3CCCC3)cc2)=O)ccc1)=O |
| InChI | InChI=1S/C20H21N3O3/c24-20(11-8-16-4-3-5-19(14-16)23(25)26)21-18-9-6-17(7-10-18)15-22-12-1-2-13-22/h3-11,14H,1-2,12-13,15H2,(H,21,24) |
| InChIK | YOZXPKRKZMCORA-UHFFFAOYSA-N |
| TotalMolweight | 351.405 |
| Molweight | 351.405 |
| MonoisotopicMass | 351.158292 |
| CLogP | 1.7021 |
| CLogS | -4.158 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 278 |
| Relative PSA | 0.21032 |
| PolarSurfaceArea | 78.16 |
| Druglikeness | -3.0425 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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