(E)-4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
Formula:C12H10N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid |
| MolecularFormula | C12H10N2O5 |
| Smiles | [O-][N+](c(cc1)cc(CC2)c1N2C(/C=C/C(O)=O)=O)=O |
| InChI | InChI=1S/C12H10N2O5/c15-11(3-4-12(16)17)13-6-5-8-7-9(14(18)19)1-2-10(8)13/h1-4,7H,5-6H2,(H,16,17) |
| InChIK | JZQYDPYEEGTBNL-UHFFFAOYSA-N |
| TotalMolweight | 262.22 |
| Molweight | 262.22 |
| MonoisotopicMass | 262.058973 |
| CLogP | 0.2088 |
| CLogS | -2.53 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 189.6 |
| Relative PSA | 0.38581 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -1.9299 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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