(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)prop-2-en-1-one
Formula:C17H14NO3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)prop-2-en-1-one |
| MolecularFormula | C17H14NO3Cl |
| Smiles | O=C(/C=C/NCc(cc1)cc2c1OCO2)c(cc1)ccc1Cl |
| InChI | InChI=1S/C17H14ClNO3/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 | VTUXVDDIMXBEHE-UHFFFAOYSA-N |
| TotalMolweight | 315.755 |
| Molweight | 315.755 |
| MonoisotopicMass | 315.066221 |
| CLogP | 2.9013 |
| CLogS | -5.049 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 238.17 |
| Relative PSA | 0.18684 |
| PolarSurfaceArea | 47.56 |
| Druglikeness | 1.1001 |
| 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 |
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