3-bromo-N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline
Formula:C13H17N4O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-bromo-N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline is a drug-like molecule.
| MolName | 3-bromo-N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline |
| MolecularFormula | C13H17N4O2Br |
| Smiles | [O-][N+](/C(/CN1CCCCC1)=N/Nc1cccc(Br)c1)=O |
| InChI | InChI=1S/C13H17BrN4O2/c14-11-5-4-6-12(9-11)15-16-13(18(19)20)10-17-7-2-1-3-8-17/h4-6,9,15H,1-3,7-8,10H2 |
| InChIK | DTQJKMYTJSACKW-UHFFFAOYSA-N |
| TotalMolweight | 341.208 |
| Molweight | 341.208 |
| MonoisotopicMass | 340.053487 |
| CLogP | 2.569 |
| CLogS | -3.008 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 229.35 |
| Relative PSA | 0.24827 |
| PolarSurfaceArea | 73.45 |
| Druglikeness | -4.6204 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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