4-[(2Z)-2-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidene]hydrazinyl]benzenesulfonic acid
Formula:C23H25N3O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(2Z)-2-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidene]hydrazinyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 4-[(2Z)-2-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylidene]hydrazinyl]benzenesulfonic acid |
| MolecularFormula | C23H25N3O4S |
| Smiles | OS(c(cc1)ccc1N/N=C\C(CC/C1=C\c2ccccc2)=C1N1CCOCC1)(=O)=O |
| InChI | InChI=1S/C23H25N3O4S/c27-31(28,29)22-10-8-21(9-11-22)25-24-17-20-7-6-19(16-18-4-2-1-3-5-18)23(20)26-12-14-30-15-13-26/h1-5,8-11,16-17,25H,6-7,12-15H2,(H,27,28,29) |
| InChIK | BHLVOMNQXIXUTK-UHFFFAOYSA-N |
| TotalMolweight | 439.535 |
| Molweight | 439.535 |
| MonoisotopicMass | 439.156577 |
| CLogP | 3.1911 |
| CLogS | -2.321 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 327.66 |
| Relative PSA | 0.23866 |
| PolarSurfaceArea | 99.61 |
| Druglikeness | 0.94526 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 7 |
| AcidicOxygens | 1 |
| StereoCon |
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