3-benzyl-N-hydroxy-7'-nitrospiro[cyclohepta[d][1,3]thiazol-3-ium-2,8'-quinoline]-5'-imine oxide
Formula:C23H17N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-benzyl-N-hydroxy-7'-nitrospiro[cyclohepta[d][1,3]thiazol-3-ium-2,8'-quinoline]-5'-imine oxide is a drug-like molecule.
| MolName | 3-benzyl-N-hydroxy-7'-nitrospiro[cyclohepta[d][1,3]thiazol-3-ium-2,8'-quinoline]-5'-imine oxide |
| MolecularFormula | C23H17N4O4S |
| Smiles | [O-][N+](C(C1(c2ncccc22)SC3=CC=CC=CC3=[N+]1Cc1ccccc1)=C/C2=[N+](\[O-])/O)=O |
| InChI | InChI=1S/C23H17N4O4S/c28-26(29)19-14-21(27(30)31)23(22-17(19)10-7-13-24-22)25(15-16-8-3-1-4-9-16)18-11-5-2-6-12-20(18)32-23/h1-14H,15H2,(H,28,29)/q+1/t23-/m0/s1 |
| InChIK | OWYNUOJCCUCGKI-QHCPKHFHSA-N |
| TotalMolweight | 445.478 |
| Molweight | 445.478 |
| MonoisotopicMass | 445.097051 |
| CLogP | 1.9124 |
| CLogS | -5.143 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 307.23 |
| Relative PSA | 0.27393 |
| PolarSurfaceArea | 136 |
| Druglikeness | -3.7467 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 3 |
| StereoCon | racemate |
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1 - 3-benzyl-N-hydroxy-7'-nitrospiro[cyclohepta[d][1,3]thiazol-3-ium-2,8'-quinoline]-5'-imine oxide | 2 - 3-benzyl-N-hydroxy-7'-nitrospiro[cyclohepta[d][1,3]thiazol-3-ium-2,8'-quinoline]-5'-imine oxide
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