(E)-4-(2-chloro-4-nitroanilino)-4-oxobut-2-enoic acid
Formula:C10H7N2O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(2-chloro-4-nitroanilino)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(2-chloro-4-nitroanilino)-4-oxobut-2-enoic acid |
| MolecularFormula | C10H7N2O5Cl |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1NC(/C=C/C(O)=O)=O)=O |
| InChI | InChI=1S/C10H7ClN2O5/c11-7-5-6(13(17)18)1-2-8(7)12-9(14)3-4-10(15)16/h1-5H,(H,12,14)(H,15,16) |
| InChIK | JKDKGEBQSCKPJN-UHFFFAOYSA-N |
| TotalMolweight | 270.628 |
| Molweight | 270.628 |
| MonoisotopicMass | 270.00435 |
| CLogP | 0.428 |
| CLogS | -2.941 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 192.16 |
| Relative PSA | 0.42184 |
| PolarSurfaceArea | 112.22 |
| Druglikeness | -3.8531 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (E)-4-(2-chloro-4-nitroanilino)-4-oxobut-2-enoic acid | 2 - (E)-4-(2-chloro-4-nitroanilino)-4-oxobut-2-enoic acid
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