2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate
Formula:C12H9N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate is a drug-like molecule.
| MolName | 2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetate |
| MolecularFormula | C12H9N2O4 |
| Smiles | [O-]C(Cn1c(cccc2)c2c(/C=C/[N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C12H10N2O4/c15-12(16)8-13-7-9(5-6-14(17)18)10-3-1-2-4-11(10)13/h1-7H,8H2,(H,15,16)/p-1 |
| InChIK | PORLDZNHGKQNJP-UHFFFAOYSA-M |
| TotalMolweight | 245.213 |
| Molweight | 245.213 |
| MonoisotopicMass | 245.056233 |
| CLogP | -2.1543 |
| CLogS | -2.294 |
| H Acceptors | 6 |
| TotalSurfaceArea | 186.27 |
| Relative PSA | 0.34686 |
| PolarSurfaceArea | 90.88 |
| Druglikeness | -13.337 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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