(E)-3-[2-(3-nitrophenyl)pyrimidin-5-yl]-1-piperidin-1-ylprop-2-en-1-one
Formula:C18H18N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-(3-nitrophenyl)pyrimidin-5-yl]-1-piperidin-1-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-[2-(3-nitrophenyl)pyrimidin-5-yl]-1-piperidin-1-ylprop-2-en-1-one |
| MolecularFormula | C18H18N4O3 |
| Smiles | [O-][N+](c1cc(-c2ncc(/C=C/C(N3CCCCC3)=O)cn2)ccc1)=O |
| InChI | InChI=1S/C18H18N4O3/c23-17(21-9-2-1-3-10-21)8-7-14-12-19-18(20-13-14)15-5-4-6-16(11-15)22(24)25/h4-8,11-13H,1-3,9-10H2 |
| InChIK | GKALHHRQKZLYSN-UHFFFAOYSA-N |
| TotalMolweight | 338.366 |
| Molweight | 338.366 |
| MonoisotopicMass | 338.137891 |
| CLogP | 1.9853 |
| CLogS | -4.186 |
| H Acceptors | 7 |
| TotalSurfaceArea | 264.06 |
| Relative PSA | 0.26111 |
| PolarSurfaceArea | 91.91 |
| Druglikeness | -4.6786 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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