1-[4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
Formula:C20H20N4O8S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid is not a drug-like molecule.
| MolName | 1-[4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid |
| MolecularFormula | C20H20N4O8S |
| Smiles | [O-][N+](c(cc(cc1)S(N(CC2)CCC2C(O)=O)(=O)=O)c1N/N=C\c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C20H20N4O8S/c25-20(26)14-5-7-23(8-6-14)33(29,30)15-2-3-16(17(10-15)24(27)28)22-21-11-13-1-4-18-19(9-13)32-12-31-18/h1-4,9-11,14,22H,5-8,12H2,(H,25,26) |
| InChIK | NBOOYAYZMPADNQ-UHFFFAOYSA-N |
| TotalMolweight | 476.465 |
| Molweight | 476.465 |
| MonoisotopicMass | 476.100186 |
| CLogP | 3.2305 |
| CLogS | -4.05 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 330.19 |
| Relative PSA | 0.39874 |
| PolarSurfaceArea | 171.73 |
| Druglikeness | -3.0124 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 1-[4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid | 2 - 1-[4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
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