N-[(Z)-(2-iodophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
Formula:C13H16N3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-iodophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is a drug-like molecule.
| MolName | N-[(Z)-(2-iodophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine |
| MolecularFormula | C13H16N3I |
| Smiles | Ic1c(/C=N\NC2=NCCCCC2)cccc1 |
| InChI | InChI=1S/C13H16IN3/c14-12-7-4-3-6-11(12)10-16-17-13-8-2-1-5-9-15-13/h3-4,6-7,10H,1-2,5,8-9H2,(H,15,17) |
| InChIK | OQOMKPNWQXZMOZ-UHFFFAOYSA-N |
| TotalMolweight | 341.191 |
| Molweight | 341.191 |
| MonoisotopicMass | 341.038895 |
| CLogP | 2.9207 |
| CLogS | -4.549 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 214.03 |
| Relative PSA | 0.1611 |
| PolarSurfaceArea | 36.75 |
| Druglikeness | -1.0401 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-(2-iodophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine | 2 - N-[(Z)-(2-iodophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
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