2-[(4E)-4-[(2-cyanophenyl)hydrazinylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate
Formula:C17H12N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(4E)-4-[(2-cyanophenyl)hydrazinylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate is a drug-like molecule.
| MolName | 2-[(4E)-4-[(2-cyanophenyl)hydrazinylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate |
| MolecularFormula | C17H12N5O4S |
| Smiles | C=C(/C(/C1=O)=N\Nc(cccc2)c2C#N)NN1c(cccc1)c1S([O-])(=O)=O |
| InChI | InChI=1S/C17H13N5O4S/c1-11-16(20-19-13-7-3-2-6-12(13)10-18)17(23)22(21-11)14-8-4-5-9-15(14)27(24,25)26/h2-9,19,21H,1H2,(H,24,25,26)/p-1 |
| InChIK | AWGKACYSSNWVPD-UHFFFAOYSA-M |
| TotalMolweight | 382.379 |
| Molweight | 382.379 |
| MonoisotopicMass | 382.061 |
| CLogP | -0.4592 |
| CLogS | -2.401 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 274.03 |
| Relative PSA | 0.39207 |
| PolarSurfaceArea | 146.1 |
| Druglikeness | -11.169 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(4E)-4-[(2-cyanophenyl)hydrazinylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate | 2 - 2-[(4E)-4-[(2-cyanophenyl)hydrazinylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate
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