(E)-N,N-bis(cyanomethyl)-3-(3-nitrophenyl)prop-2-enamide
Formula:C13H10N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N,N-bis(cyanomethyl)-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N,N-bis(cyanomethyl)-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C13H10N4O3 |
| Smiles | N#CCN(CC#N)C(/C=C/c1cccc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C13H10N4O3/c14-6-8-16(9-7-15)13(18)5-4-11-2-1-3-12(10-11)17(19)20/h1-5,10H,8-9H2 |
| InChIK | FJJGGZJILFFDDW-UHFFFAOYSA-N |
| TotalMolweight | 270.247 |
| Molweight | 270.247 |
| MonoisotopicMass | 270.075291 |
| CLogP | 0.0763 |
| CLogS | -2.985 |
| H Acceptors | 7 |
| TotalSurfaceArea | 222.42 |
| Relative PSA | 0.33329 |
| PolarSurfaceArea | 113.71 |
| Druglikeness | -7.3921 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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