10-[(E)-2-phenylethenyl]-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Formula:C17H13NO2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
10-[(E)-2-phenylethenyl]-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is a drug-like molecule.
| MolName | 10-[(E)-2-phenylethenyl]-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one |
| MolecularFormula | C17H13NO2S |
| Smiles | O=C1OC(/C=C/c2ccccc2)=Nc2c1c(CCC1)c1s2 |
| InChI | InChI=1S/C17H13NO2S/c19-17-15-12-7-4-8-13(12)21-16(15)18-14(20-17)10-9-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2 |
| InChIK | UFFDMEMFAQWZGC-UHFFFAOYSA-N |
| TotalMolweight | 295.361 |
| Molweight | 295.361 |
| MonoisotopicMass | 295.066699 |
| CLogP | 3.5765 |
| CLogS | -4.693 |
| H Acceptors | 3 |
| TotalSurfaceArea | 220.46 |
| Relative PSA | 0.24907 |
| PolarSurfaceArea | 66.9 |
| Druglikeness | -0.29291 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 10-[(E)-2-phenylethenyl]-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one | 2 - 10-[(E)-2-phenylethenyl]-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
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