piperidin-1-ylmethyl N-[(Z)-(3-nitrophenyl)methylideneamino]carbamate
Formula:C14H18N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
piperidin-1-ylmethyl N-[(Z)-(3-nitrophenyl)methylideneamino]carbamate is a drug-like molecule.
| MolName | piperidin-1-ylmethyl N-[(Z)-(3-nitrophenyl)methylideneamino]carbamate |
| MolecularFormula | C14H18N4O4 |
| Smiles | [O-][N+](c1cc(/C=N\NC(OCN2CCCCC2)=O)ccc1)=O |
| InChI | InChI=1S/C14H18N4O4/c19-14(22-11-17-7-2-1-3-8-17)16-15-10-12-5-4-6-13(9-12)18(20)21/h4-6,9-10H,1-3,7-8,11H2,(H,16,19) |
| InChIK | LHTWYNNVEXQQPC-UHFFFAOYSA-N |
| TotalMolweight | 306.321 |
| Molweight | 306.321 |
| MonoisotopicMass | 306.132806 |
| CLogP | 0.9651 |
| CLogS | -4.234 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 240.26 |
| Relative PSA | 0.33289 |
| PolarSurfaceArea | 99.75 |
| Druglikeness | -5.2894 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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