(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-nitroanilino)prop-2-en-1-one
Formula:C16H11N2O5Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-nitroanilino)prop-2-en-1-one is a drug-like molecule.
| MolName | (Z)-1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-nitroanilino)prop-2-en-1-one |
| MolecularFormula | C16H11N2O5Cl |
| Smiles | [O-][N+](c(cc(cc1)Cl)c1N/C=C\C(c(cc1)cc2c1OCO2)=O)=O |
| InChI | InChI=1S/C16H11ClN2O5/c17-11-2-3-12(13(8-11)19(21)22)18-6-5-14(20)10-1-4-15-16(7-10)24-9-23-15/h1-8,18H,9H2 |
| InChIK | KBZHHIDMKCPAMS-UHFFFAOYSA-N |
| TotalMolweight | 346.725 |
| Molweight | 346.725 |
| MonoisotopicMass | 346.03565 |
| CLogP | 2.2703 |
| CLogS | -5.693 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 248.08 |
| Relative PSA | 0.302 |
| PolarSurfaceArea | 93.38 |
| Druglikeness | -4.5003 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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