(Z)-3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)prop-2-en-1-one
Formula:C16H12NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (Z)-3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)prop-2-en-1-one |
| MolecularFormula | C16H12NO3Br |
| Smiles | O=C(/C=C\Nc(cc1)cc2c1OCO2)c(cc1)ccc1Br |
| InChI | InChI=1S/C16H12BrNO3/c17-12-3-1-11(2-4-12)14(19)7-8-18-13-5-6-15-16(9-13)21-10-20-15/h1-9,18H,10H2 |
| InChIK | NGJQFQWVEWCGNY-UHFFFAOYSA-N |
| TotalMolweight | 346.179 |
| Molweight | 346.179 |
| MonoisotopicMass | 345.000055 |
| CLogP | 3.3111 |
| CLogS | -5.331 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 227.62 |
| Relative PSA | 0.1955 |
| PolarSurfaceArea | 47.56 |
| Druglikeness | -1.2848 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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