(2Z)-2-cyano-2-(2,4,7-trinitrofluoren-9-ylidene)acetamide
Formula:C16H7N5O7
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(2Z)-2-cyano-2-(2,4,7-trinitrofluoren-9-ylidene)acetamide is not a drug-like molecule.
| MolName | (2Z)-2-cyano-2-(2,4,7-trinitrofluoren-9-ylidene)acetamide |
| MolecularFormula | C16H7N5O7 |
| Smiles | NC(/C(/C#N)=C1\c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2-c(cc2)c1cc2[N+]([O-])=O)=O |
| InChI | InChI=1S/C16H7N5O7/c17-6-12(16(18)22)14-10-3-7(19(23)24)1-2-9(10)15-11(14)4-8(20(25)26)5-13(15)21(27)28/h1-5H,(H2,18,22) |
| InChIK | CMABCAGIIWLJQM-UHFFFAOYSA-N |
| TotalMolweight | 381.26 |
| Molweight | 381.26 |
| MonoisotopicMass | 381.03455 |
| CLogP | -0.4024 |
| CLogS | -5.932 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 261.43 |
| Relative PSA | 0.50924 |
| PolarSurfaceArea | 204.34 |
| Druglikeness | -8.5567 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.39286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 3 |
| StereoCon |
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