(E)-3-(4-chloro-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
Formula:C20H20N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chloro-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chloro-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide |
| MolecularFormula | C20H20N3O3Cl |
| Smiles | [O-][N+](c(cc(/C=C/C(Nc1ccc(CN2CCCC2)cc1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C20H20ClN3O3/c21-18-9-5-15(13-19(18)24(26)27)6-10-20(25)22-17-7-3-16(4-8-17)14-23-11-1-2-12-23/h3-10,13H,1-2,11-12,14H2,(H,22,25) |
| InChIK | IOOYJTBUBWAXED-UHFFFAOYSA-N |
| TotalMolweight | 385.85 |
| Molweight | 385.85 |
| MonoisotopicMass | 385.119319 |
| CLogP | 2.3081 |
| CLogS | -4.894 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 293.42 |
| Relative PSA | 0.19927 |
| PolarSurfaceArea | 78.16 |
| Druglikeness | -2.9942 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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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1 - (E)-3-(4-chloro-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide | 2 - (E)-3-(4-chloro-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
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