1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-3-ol
Formula:C14H18N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-3-ol is a drug-like molecule.
| MolName | 1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidin-3-ol |
| MolecularFormula | C14H18N2O3 |
| Smiles | [O-][N+](c1c(/C=C/CN(CCC2)CC2O)cccc1)=O |
| InChI | InChI=1S/C14H18N2O3/c17-13-7-4-10-15(11-13)9-3-6-12-5-1-2-8-14(12)16(18)19/h1-3,5-6,8,13,17H,4,7,9-11H2/t13-/m0/s1 |
| InChIK | ZPHKJRKWWFKLKH-ZDUSSCGKSA-N |
| TotalMolweight | 262.308 |
| Molweight | 262.308 |
| MonoisotopicMass | 262.131743 |
| CLogP | 0.4765 |
| CLogS | -2.664 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 207.88 |
| Relative PSA | 0.22643 |
| PolarSurfaceArea | 69.29 |
| Druglikeness | -1.9197 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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