N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-pyridin-3-ylquinoline-4-carboxamide
Formula:C24H17N5O3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-pyridin-3-ylquinoline-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-pyridin-3-ylquinoline-4-carboxamide |
| MolecularFormula | C24H17N5O3 |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(c2cc(-c3cnccc3)nc3ccccc23)=O)cccc1)=O |
| InChI | InChI=1S/C24H17N5O3/c30-24(28-26-14-6-8-17-7-1-4-12-23(17)29(31)32)20-15-22(18-9-5-13-25-16-18)27-21-11-3-2-10-19(20)21/h1-16H,(H,28,30) |
| InChIK | LXUAVZRNWMOYRY-UHFFFAOYSA-N |
| TotalMolweight | 423.431 |
| Molweight | 423.431 |
| MonoisotopicMass | 423.13314 |
| CLogP | 3.3636 |
| CLogS | -6.162 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 329.04 |
| Relative PSA | 0.26857 |
| PolarSurfaceArea | 113.06 |
| Druglikeness | -0.71953 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-pyridin-3-ylquinoline-4-carboxamide | 2 - N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-pyridin-3-ylquinoline-4-carboxamide
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