N-[(E)-1-(8-hydroxy-5-nitroquinolin-7-yl)-3-phenylprop-2-enyl]cyclohexanecarboxamide
Formula:C25H25N3O4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(E)-1-(8-hydroxy-5-nitroquinolin-7-yl)-3-phenylprop-2-enyl]cyclohexanecarboxamide is a drug-like molecule.
| MolName | N-[(E)-1-(8-hydroxy-5-nitroquinolin-7-yl)-3-phenylprop-2-enyl]cyclohexanecarboxamide |
| MolecularFormula | C25H25N3O4 |
| Smiles | [O-][N+](c(c1cccnc11)cc(C(/C=C/c2ccccc2)NC(C2CCCCC2)=O)c1O)=O |
| InChI | InChI=1S/C25H25N3O4/c29-24-20(16-22(28(31)32)19-12-7-15-26-23(19)24)21(14-13-17-8-3-1-4-9-17)27-25(30)18-10-5-2-6-11-18/h1,3-4,7-9,12-16,18,21,29H,2,5-6,10-11H2,(H,27,30)/t21-/m0/s1 |
| InChIK | IQFVNDZPBHFOQT-NRFANRHFSA-N |
| TotalMolweight | 431.49 |
| Molweight | 431.49 |
| MonoisotopicMass | 431.184507 |
| CLogP | 3.5252 |
| CLogS | -5.581 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 332.41 |
| Relative PSA | 0.23763 |
| PolarSurfaceArea | 108.04 |
| Druglikeness | -7.0681 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.40625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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