(E)-4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-4-oxobut-2-enoic acid
Formula:C11H8N3O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-4-oxobut-2-enoic acid |
| MolecularFormula | C11H8N3O6Cl |
| Smiles | [O-][N+](c(cc(cc1)C(NNC(/C=C/C(O)=O)=O)=O)c1Cl)=O |
| InChI | InChI=1S/C11H8ClN3O6/c12-7-2-1-6(5-8(7)15(20)21)11(19)14-13-9(16)3-4-10(17)18/h1-5H,(H,13,16)(H,14,19)(H,17,18) |
| InChIK | VBUCDLRUADMQJQ-UHFFFAOYSA-N |
| TotalMolweight | 313.653 |
| Molweight | 313.653 |
| MonoisotopicMass | 313.010164 |
| CLogP | -0.7615 |
| CLogS | -3.123 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 221.37 |
| Relative PSA | 0.47685 |
| PolarSurfaceArea | 141.32 |
| Druglikeness | -3.0132 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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