2-[(E)-1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
Formula:C16H11NO6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(E)-1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(E)-1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid |
| MolecularFormula | C16H11NO6 |
| Smiles | [O-][N+](c1ccc(/C=C(/C(O)=O)\c(cccc2)c2C(O)=O)cc1)=O |
| InChI | InChI=1S/C16H11NO6/c18-15(19)13-4-2-1-3-12(13)14(16(20)21)9-10-5-7-11(8-6-10)17(22)23/h1-9H,(H,18,19)(H,20,21) |
| InChIK | FAEALMZEEPUTRR-UHFFFAOYSA-N |
| TotalMolweight | 313.264 |
| Molweight | 313.264 |
| MonoisotopicMass | 313.058639 |
| CLogP | 1.3742 |
| CLogS | -3.429 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 229.6 |
| Relative PSA | 0.36019 |
| PolarSurfaceArea | 120.42 |
| Druglikeness | -4.7768 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - 2-[(E)-1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid | 2 - 2-[(E)-1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
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