[1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-3-yl]methanol
Formula:C15H20N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-3-yl]methanol is a drug-like molecule.
| MolName | [1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-3-yl]methanol |
| MolecularFormula | C15H20N2O3 |
| Smiles | [O-][N+](c1c(/C=C/CN2CC(CO)CCC2)cccc1)=O |
| InChI | InChI=1S/C15H20N2O3/c18-12-13-5-3-9-16(11-13)10-4-7-14-6-1-2-8-15(14)17(19)20/h1-2,4,6-8,13,18H,3,5,9-12H2/t13-/m0/s1 |
| InChIK | VYUHYWOLTOTBRN-ZDUSSCGKSA-N |
| TotalMolweight | 276.335 |
| Molweight | 276.335 |
| MonoisotopicMass | 276.147393 |
| CLogP | 0.6712 |
| CLogS | -2.716 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 221.64 |
| Relative PSA | 0.21237 |
| PolarSurfaceArea | 69.29 |
| Druglikeness | -6.1655 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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