N-[2-[(2Z)-2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
Formula:C17H13N4O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[2-[(2Z)-2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[2-[(2Z)-2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C17H13N4O6Cl |
| Smiles | [O-][N+](c(cc(/C=N\NC(CNC(c(cc1)cc2c1OCO2)=O)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C17H13ClN4O6/c18-12-3-1-10(5-13(12)22(25)26)7-20-21-16(23)8-19-17(24)11-2-4-14-15(6-11)28-9-27-14/h1-7H,8-9H2,(H,19,24)(H,21,23) |
| InChIK | LFIXTJWDGWPTJB-UHFFFAOYSA-N |
| TotalMolweight | 404.765 |
| Molweight | 404.765 |
| MonoisotopicMass | 404.052363 |
| CLogP | 2.0811 |
| CLogS | -5.395 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 289.31 |
| Relative PSA | 0.38343 |
| PolarSurfaceArea | 134.84 |
| Druglikeness | 0.15667 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[2-[(2Z)-2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide | 2 - N-[2-[(2Z)-2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
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