(3aS,4S,9bR)-8-chloro-4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-olate
Formula:C18H13N2O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3aS,4S,9bR)-8-chloro-4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-olate is a drug-like molecule.
| MolName | (3aS,4S,9bR)-8-chloro-4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-olate |
| MolecularFormula | C18H13N2O3Cl2 |
| Smiles | [O-]c(c1c2[C@@H]3C=CC[C@@H]3[C@@H](c(cc3)ccc3Cl)N1)cc(Cl)c2[N+]([O-])=O |
| InChI | InChI=1S/C18H14Cl2N2O3/c19-10-6-4-9(5-7-10)16-12-3-1-2-11(12)15-17(21-16)14(23)8-13(20)18(15)22(24)25/h1-2,4-8,11-12,16,21,23H,3H2/p-1/t11-,12-,16+/m1/s1 |
| InChIK | LIGHTOPFGVEIEO-HSMVNMDESA-M |
| TotalMolweight | 376.218 |
| Molweight | 376.218 |
| MonoisotopicMass | 375.030322 |
| CLogP | 2.2817 |
| CLogS | -5.681 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 257.28 |
| Relative PSA | 0.21828 |
| PolarSurfaceArea | 80.91 |
| Druglikeness | -5.8531 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3aS,4S,9bR)-8-chloro-4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-olate | 2 - (3aS,4S,9bR)-8-chloro-4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-olate
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