[(E)-[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
Formula:C15H11N2O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate |
| MolecularFormula | C15H11N2O4Br |
| Smiles | N/C(/c1cccc(Br)c1)=N/OC(c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C15H11BrN2O4/c16-11-3-1-2-9(6-11)14(17)18-22-15(19)10-4-5-12-13(7-10)21-8-20-12/h1-7H,8H2,(H2,17,18) |
| InChIK | DFDNENYNQFSLEZ-UHFFFAOYSA-N |
| TotalMolweight | 363.166 |
| Molweight | 363.166 |
| MonoisotopicMass | 361.990219 |
| CLogP | 3.9087 |
| CLogS | -5.081 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 231.15 |
| Relative PSA | 0.30205 |
| PolarSurfaceArea | 83.14 |
| Druglikeness | -4.5337 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| StereoCon |
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