(E)-2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide
Formula:C19H17N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide |
| MolecularFormula | C19H17N5O3 |
| Smiles | N#C/C(/C(Nc1ncccc1)=O)=C\c(cc1)cc([N+]([O-])=O)c1N1CCCC1 |
| InChI | InChI=1S/C19H17N5O3/c20-13-15(19(25)22-18-5-1-2-8-21-18)11-14-6-7-16(17(12-14)24(26)27)23-9-3-4-10-23/h1-2,5-8,11-12H,3-4,9-10H2,(H,21,22,25) |
| InChIK | XDVHEWHKAZLLPM-UHFFFAOYSA-N |
| TotalMolweight | 363.376 |
| Molweight | 363.376 |
| MonoisotopicMass | 363.13314 |
| CLogP | 1.9082 |
| CLogS | -4.682 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 282.92 |
| Relative PSA | 0.29337 |
| PolarSurfaceArea | 114.84 |
| Druglikeness | -5.0652 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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