4-[(Z)-2-bromoethenyl]-11-hydroxy-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one
Formula:C11H11N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-2-bromoethenyl]-11-hydroxy-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one is a drug-like molecule.
| MolName | 4-[(Z)-2-bromoethenyl]-11-hydroxy-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one |
| MolecularFormula | C11H11N2O4Br |
| Smiles | OC(C1)C(CO2)OC1N(C=C1/C=C\Br)C2=NC1=O |
| InChI | InChI=1S/C11H11BrN2O4/c12-2-1-6-4-14-9-3-7(15)8(18-9)5-17-11(14)13-10(6)16/h1-2,4,7-9,15H,3,5H2 |
| InChIK | KQCPLTZMVKCRIV-UHFFFAOYSA-N |
| TotalMolweight | 315.122 |
| Molweight | 315.122 |
| MonoisotopicMass | 313.990219 |
| CLogP | -0.175 |
| CLogS | -2.418 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 185.23 |
| Relative PSA | 0.3304 |
| PolarSurfaceArea | 71.36 |
| Druglikeness | -1.1033 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Sp3Atoms | 8 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
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1 - 4-[(Z)-2-bromoethenyl]-11-hydroxy-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one | 2 - 4-[(Z)-2-bromoethenyl]-11-hydroxy-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one
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