(E)-2-(4-nitrophenyl)-3-(2-piperidin-1-ylquinolin-1-ium-3-yl)prop-2-enenitrile
Formula:C23H21N4O2
Mutagenic:none
Tumorigenic:low
Reproductive Effective:low
(E)-2-(4-nitrophenyl)-3-(2-piperidin-1-ylquinolin-1-ium-3-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(4-nitrophenyl)-3-(2-piperidin-1-ylquinolin-1-ium-3-yl)prop-2-enenitrile |
| MolecularFormula | C23H21N4O2 |
| Smiles | N#C/C(/c(cc1)ccc1[N+]([O-])=O)=C/c1cc2ccccc2[nH+]c1N1CCCCC1 |
| InChI | InChI=1S/C23H20N4O2/c24-16-20(17-8-10-21(11-9-17)27(28)29)15-19-14-18-6-2-3-7-22(18)25-23(19)26-12-4-1-5-13-26/h2-3,6-11,14-15H,1,4-5,12-13H2/p+1 |
| InChIK | PRFHLDWGZOCMAU-UHFFFAOYSA-O |
| TotalMolweight | 385.446 |
| Molweight | 385.446 |
| MonoisotopicMass | 385.166451 |
| CLogP | 3.5521 |
| CLogS | -6.312 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 291.1 |
| Relative PSA | 0.16328 |
| PolarSurfaceArea | 86.99 |
| Druglikeness | -8.6455 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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