(2Z,7Z)-2,7-bis[(3-nitrophenyl)methylidene]cycloheptan-1-one
Formula:C21H18N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z,7Z)-2,7-bis[(3-nitrophenyl)methylidene]cycloheptan-1-one is a drug-like molecule.
| MolName | (2Z,7Z)-2,7-bis[(3-nitrophenyl)methylidene]cycloheptan-1-one |
| MolecularFormula | C21H18N2O5 |
| Smiles | [O-][N+](c1cccc(/C=C(/CCCC/C2=C/c3cccc([N+]([O-])=O)c3)\C2=O)c1)=O |
| InChI | InChI=1S/C21H18N2O5/c24-21-17(11-15-5-3-9-19(13-15)22(25)26)7-1-2-8-18(21)12-16-6-4-10-20(14-16)23(27)28/h3-6,9-14H,1-2,7-8H2 |
| InChIK | ABJQVFZJAGONOA-UHFFFAOYSA-N |
| TotalMolweight | 378.383 |
| Molweight | 378.383 |
| MonoisotopicMass | 378.121573 |
| CLogP | 3.3368 |
| CLogS | -5.78 |
| H Acceptors | 7 |
| TotalSurfaceArea | 289.07 |
| Relative PSA | 0.25558 |
| PolarSurfaceArea | 108.71 |
| Druglikeness | -9.5732 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 13 |
| AcidicOxygens | 2 |
| StereoCon |
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