(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-bromophenyl)prop-2-en-1-one
Formula:C17H14NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-bromophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-bromophenyl)prop-2-en-1-one |
| MolecularFormula | C17H14NO3Br |
| Smiles | O=C(/C=C/NCc(cc1)cc2c1OCO2)c(cc1)ccc1Br |
| InChI | InChI=1S/C17H14BrNO3/c18-14-4-2-13(3-5-14)15(20)7-8-19-10-12-1-6-16-17(9-12)22-11-21-16/h1-9,19H,10-11H2 |
| InChIK | YJBDAVYXHDITOW-UHFFFAOYSA-N |
| TotalMolweight | 360.206 |
| Molweight | 360.206 |
| MonoisotopicMass | 359.015705 |
| CLogP | 3.0205 |
| CLogS | -5.147 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 241.38 |
| Relative PSA | 0.18436 |
| PolarSurfaceArea | 47.56 |
| Druglikeness | -0.76705 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-bromophenyl)prop-2-en-1-one | 2 - (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-bromophenyl)prop-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off