N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
Formula:C17H13N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C17H13N2O3Br |
| Smiles | O=C(c(cc1)cc2c1OCO2)N/N=C/C=C/c(cc1)ccc1Br |
| InChI | InChI=1S/C17H13BrN2O3/c18-14-6-3-12(4-7-14)2-1-9-19-20-17(21)13-5-8-15-16(10-13)23-11-22-15/h1-10H,11H2,(H,20,21) |
| InChIK | HLAUOCIWPZYJNQ-UHFFFAOYSA-N |
| TotalMolweight | 373.205 |
| Molweight | 373.205 |
| MonoisotopicMass | 372.010954 |
| CLogP | 4.0565 |
| CLogS | -5.558 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 252.38 |
| Relative PSA | 0.22193 |
| PolarSurfaceArea | 59.92 |
| Druglikeness | 2.484 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide | 2 - N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
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