4-[(2Z)-2-[[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]methylidene]hydrazinyl]benzenesulfonate
Formula:C23H23N4O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(2Z)-2-[[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]methylidene]hydrazinyl]benzenesulfonate is a drug-like molecule.
| MolName | 4-[(2Z)-2-[[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]methylidene]hydrazinyl]benzenesulfonate |
| MolecularFormula | C23H23N4O6S |
| Smiles | [O-][N+](c1ccc(/C=C(/CC2)\C(N3CCOCC3)=C2/C=N\Nc(cc2)ccc2S([O-])(=O)=O)cc1)=O |
| InChI | InChI=1S/C23H24N4O6S/c28-27(29)21-7-1-17(2-8-21)15-18-3-4-19(23(18)26-11-13-33-14-12-26)16-24-25-20-5-9-22(10-6-20)34(30,31)32/h1-2,5-10,15-16,25H,3-4,11-14H2,(H,30,31,32)/p-1 |
| InChIK | AFDDUGPOTQYISG-UHFFFAOYSA-M |
| TotalMolweight | 483.524 |
| Molweight | 483.524 |
| MonoisotopicMass | 483.133831 |
| CLogP | 1.0219 |
| CLogS | -2.781 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 352.51 |
| Relative PSA | 0.31148 |
| PolarSurfaceArea | 148.26 |
| Druglikeness | -19.447 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[(2Z)-2-[[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]methylidene]hydrazinyl]benzenesulfonate | 2 - 4-[(2Z)-2-[[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]methylidene]hydrazinyl]benzenesulfonate
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