(E)-3-[4-[(E)-2-carboxyethenyl]-3-nitrophenyl]prop-2-enoic acid
Formula:C12H9NO6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-[(E)-2-carboxyethenyl]-3-nitrophenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[4-[(E)-2-carboxyethenyl]-3-nitrophenyl]prop-2-enoic acid |
| MolecularFormula | C12H9NO6 |
| Smiles | [O-][N+](c1c(/C=C/C(O)=O)ccc(/C=C/C(O)=O)c1)=O |
| InChI | InChI=1S/C12H9NO6/c14-11(15)5-2-8-1-3-9(4-6-12(16)17)10(7-8)13(18)19/h1-7H,(H,14,15)(H,16,17) |
| InChIK | BKLINPKRZIJUBZ-UHFFFAOYSA-N |
| TotalMolweight | 263.204 |
| Molweight | 263.204 |
| MonoisotopicMass | 263.042989 |
| CLogP | 0.3666 |
| CLogS | -2.842 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 198.13 |
| Relative PSA | 0.4174 |
| PolarSurfaceArea | 120.42 |
| Druglikeness | -4.934 |
| 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 | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 3 |
| StereoCon |
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