(9E)-9-benzylidene-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a]quinazolin-10-ium
Formula:C16H14N3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(9E)-9-benzylidene-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a]quinazolin-10-ium is a drug-like molecule.
| MolName | (9E)-9-benzylidene-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a]quinazolin-10-ium |
| MolecularFormula | C16H14N3S |
| Smiles | C(C/C1=C\c2ccccc2)Cc(cn2)c1[n+]1c2scn1 |
| InChI | InChI=1S/C16H14N3S/c1-2-5-12(6-3-1)9-13-7-4-8-14-10-17-16-19(15(13)14)18-11-20-16/h1-3,5-6,9-11H,4,7-8H2/q+1 |
| InChIK | CWSZJTUGQPSJAM-UHFFFAOYSA-N |
| TotalMolweight | 280.374 |
| Molweight | 280.374 |
| MonoisotopicMass | 280.090842 |
| CLogP | 2.7715 |
| CLogS | -1.455 |
| H Acceptors | 3 |
| TotalSurfaceArea | 189.7 |
| Relative PSA | 0.12399 |
| PolarSurfaceArea | 58.12 |
| Druglikeness | -2.8374 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 1 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (9E)-9-benzylidene-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a]quinazolin-10-ium | 2 - (9E)-9-benzylidene-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a]quinazolin-10-ium
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