(E)-3-(5-nitro-2-piperidin-1-ylphenyl)prop-2-enoic acid
Formula:C14H16N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-nitro-2-piperidin-1-ylphenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(5-nitro-2-piperidin-1-ylphenyl)prop-2-enoic acid |
| MolecularFormula | C14H16N2O4 |
| Smiles | [O-][N+](c(cc1)cc(/C=C/C(O)=O)c1N1CCCCC1)=O |
| InChI | InChI=1S/C14H16N2O4/c17-14(18)7-4-11-10-12(16(19)20)5-6-13(11)15-8-2-1-3-9-15/h4-7,10H,1-3,8-9H2,(H,17,18) |
| InChIK | RBEHKPLKSJBCPS-UHFFFAOYSA-N |
| TotalMolweight | 276.291 |
| Molweight | 276.291 |
| MonoisotopicMass | 276.111008 |
| CLogP | 1.3853 |
| CLogS | -3.451 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 213.13 |
| Relative PSA | 0.28203 |
| PolarSurfaceArea | 86.36 |
| Druglikeness | -3.7056 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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