phenyl (8Z)-21-oxa-13-azapentacyclo[10.9.0.01,20.05,20.014,19]henicosa-8,14,16,18-tetraen-6,10-diyne-13-carboxylate
Formula:C26H19NO3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
phenyl (8Z)-21-oxa-13-azapentacyclo[10.9.0.01,20.05,20.014,19]henicosa-8,14,16,18-tetraen-6,10-diyne-13-carboxylate is not a drug-like molecule.
| MolName | phenyl (8Z)-21-oxa-13-azapentacyclo[10.9.0.01,20.05,20.014,19]henicosa-8,14,16,18-tetraen-6,10-diyne-13-carboxylate |
| MolecularFormula | C26H19NO3 |
| Smiles | O=C(N(C1C#C/C=C\C#CC2C34OC14CCC2)c1c3cccc1)Oc1ccccc1 |
| InChI | InChI=1S/C26H19NO3/c28-24(29-20-13-5-3-6-14-20)27-22-16-9-8-15-21(22)26-19-11-4-1-2-7-17-23(27)25(26,30-26)18-10-12-19/h1-3,5-6,8-9,13-16,19,23H,10,12,18H2 |
| InChIK | FNZFZJJRAOLVCB-UHFFFAOYSA-N |
| TotalMolweight | 393.441 |
| Molweight | 393.441 |
| MonoisotopicMass | 393.136494 |
| CLogP | 5.2259 |
| CLogS | -9.648 |
| H Acceptors | 4 |
| TotalSurfaceArea | 307.92 |
| Relative PSA | 0.14367 |
| PolarSurfaceArea | 42.07 |
| Druglikeness | -9.4287 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | oxiran/aziridine |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - phenyl (8Z)-21-oxa-13-azapentacyclo[10.9.0.01,20.05,20.014,19]henicosa-8,14,16,18-tetraen-6,10-diyne-13-carboxylate | 2 - phenyl (8Z)-21-oxa-13-azapentacyclo[10.9.0.01,20.05,20.014,19]henicosa-8,14,16,18-tetraen-6,10-diyne-13-carboxylate
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