(E)-3-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-cyanophenyl)prop-2-enamide
Formula:C17H11N2O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-cyanophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-cyanophenyl)prop-2-enamide |
| MolecularFormula | C17H11N2O3Cl |
| Smiles | N#Cc(ccc(NC(/C=C/c(cc1)cc2c1OCO2)=O)c1)c1Cl |
| InChI | InChI=1S/C17H11ClN2O3/c18-14-8-13(4-3-12(14)9-19)20-17(21)6-2-11-1-5-15-16(7-11)23-10-22-15/h1-8H,10H2,(H,20,21) |
| InChIK | KBPFIXHOYMMYHD-UHFFFAOYSA-N |
| TotalMolweight | 326.738 |
| Molweight | 326.738 |
| MonoisotopicMass | 326.04582 |
| CLogP | 3.6893 |
| CLogS | -5.718 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 246.12 |
| Relative PSA | 0.2359 |
| PolarSurfaceArea | 71.35 |
| Druglikeness | -4.6714 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amides | 1 |
| StereoCon |
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1 - (E)-3-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-cyanophenyl)prop-2-enamide | 2 - (E)-3-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-cyanophenyl)prop-2-enamide
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