(2-amino-2-oxoethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
Formula:C11H10N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2-amino-2-oxoethyl) (E)-3-(4-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (2-amino-2-oxoethyl) (E)-3-(4-nitrophenyl)prop-2-enoate |
| MolecularFormula | C11H10N2O5 |
| Smiles | NC(COC(/C=C/c(cc1)ccc1[N+]([O-])=O)=O)=O |
| InChI | InChI=1S/C11H10N2O5/c12-10(14)7-18-11(15)6-3-8-1-4-9(5-2-8)13(16)17/h1-6H,7H2,(H2,12,14) |
| InChIK | DBZBUGUZHKVSMW-UHFFFAOYSA-N |
| TotalMolweight | 250.209 |
| Molweight | 250.209 |
| MonoisotopicMass | 250.058973 |
| CLogP | -0.2876 |
| CLogS | -2.438 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 191.21 |
| Relative PSA | 0.42764 |
| PolarSurfaceArea | 115.21 |
| Druglikeness | -5.8472 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2-amino-2-oxoethyl) (E)-3-(4-nitrophenyl)prop-2-enoate | 2 - (2-amino-2-oxoethyl) (E)-3-(4-nitrophenyl)prop-2-enoate
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