(E)-4-[2-[2,6-dinitro-4-(trifluoromethyl)phenyl]hydrazinyl]-4-oxobut-2-enoic acid
Formula:C11H7N4O7F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[2-[2,6-dinitro-4-(trifluoromethyl)phenyl]hydrazinyl]-4-oxobut-2-enoic acid is not a drug-like molecule.
| MolName | (E)-4-[2-[2,6-dinitro-4-(trifluoromethyl)phenyl]hydrazinyl]-4-oxobut-2-enoic acid |
| MolecularFormula | C11H7N4O7F3 |
| Smiles | [O-][N+](c1cc(C(F)(F)F)cc([N+]([O-])=O)c1NNC(/C=C/C(O)=O)=O)=O |
| InChI | InChI=1S/C11H7F3N4O7/c12-11(13,14)5-3-6(17(22)23)10(7(4-5)18(24)25)16-15-8(19)1-2-9(20)21/h1-4,16H,(H,15,19)(H,20,21) |
| InChIK | YTVDDTVCVBDUTQ-UHFFFAOYSA-N |
| TotalMolweight | 364.192 |
| Molweight | 364.192 |
| MonoisotopicMass | 364.026685 |
| CLogP | 0.1985 |
| CLogS | -3.053 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 241.33 |
| Relative PSA | 0.50943 |
| PolarSurfaceArea | 170.07 |
| Druglikeness | -10.26 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 7 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 7 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - (E)-4-[2-[2,6-dinitro-4-(trifluoromethyl)phenyl]hydrazinyl]-4-oxobut-2-enoic acid | 2 - (E)-4-[2-[2,6-dinitro-4-(trifluoromethyl)phenyl]hydrazinyl]-4-oxobut-2-enoic acid
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