(E)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorobenzoyl)amino]prop-2-enoic acid
Formula:C17H11NO5Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorobenzoyl)amino]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorobenzoyl)amino]prop-2-enoic acid |
| MolecularFormula | C17H11NO5Cl2 |
| Smiles | OC(/C(/NC(c(ccc(Cl)c1)c1Cl)=O)=C\c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C17H11Cl2NO5/c18-10-2-3-11(12(19)7-10)16(21)20-13(17(22)23)5-9-1-4-14-15(6-9)25-8-24-14/h1-7H,8H2,(H,20,21)(H,22,23) |
| InChIK | OSNQYVHJZSVPAH-UHFFFAOYSA-N |
| TotalMolweight | 380.182 |
| Molweight | 380.182 |
| MonoisotopicMass | 379.001428 |
| CLogP | 4.0848 |
| CLogS | -5.557 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 262.14 |
| Relative PSA | 0.26947 |
| PolarSurfaceArea | 84.86 |
| Druglikeness | -0.33 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorobenzoyl)amino]prop-2-enoic acid | 2 - (E)-3-(1,3-benzodioxol-5-yl)-2-[(2,4-dichlorobenzoyl)amino]prop-2-enoic acid
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