(2S)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-(4-nitrophenyl)-3-oxopropanamide
Formula:C14H10N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2S)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-(4-nitrophenyl)-3-oxopropanamide is a drug-like molecule.
| MolName | (2S)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-(4-nitrophenyl)-3-oxopropanamide |
| MolecularFormula | C14H10N4O6 |
| Smiles | N#C[C@@H](C(c(cc1)ccc1[N+]([O-])=O)=O)C(NN(C(CC1)=O)C1=O)=O |
| InChI | InChI=1S/C14H10N4O6/c15-7-10(14(22)16-17-11(19)5-6-12(17)20)13(21)8-1-3-9(4-2-8)18(23)24/h1-4,10H,5-6H2,(H,16,22)/t10-/m0/s1 |
| InChIK | RHGMQQZPUGFEES-JTQLQIEISA-N |
| TotalMolweight | 330.255 |
| Molweight | 330.255 |
| MonoisotopicMass | 330.060036 |
| CLogP | -2.2964 |
| CLogS | -3.187 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 237.92 |
| Relative PSA | 0.46717 |
| PolarSurfaceArea | 153.16 |
| Druglikeness | -10.402 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (2S)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-(4-nitrophenyl)-3-oxopropanamide | 2 - (2S)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-(4-nitrophenyl)-3-oxopropanamide
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