1-[3-nitro-4-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
Formula:C19H19N5O8S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[3-nitro-4-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid is not a drug-like molecule.
| MolName | 1-[3-nitro-4-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid |
| MolecularFormula | C19H19N5O8S |
| Smiles | [O-][N+](c1cccc(/C=N\Nc(ccc(S(N(CC2)CCC2C(O)=O)(=O)=O)c2)c2[N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C19H19N5O8S/c25-19(26)14-6-8-22(9-7-14)33(31,32)16-4-5-17(18(11-16)24(29)30)21-20-12-13-2-1-3-15(10-13)23(27)28/h1-5,10-12,14,21H,6-9H2,(H,25,26) |
| InChIK | HAPGIASVKDQJKV-UHFFFAOYSA-N |
| TotalMolweight | 477.453 |
| Molweight | 477.453 |
| MonoisotopicMass | 477.095435 |
| CLogP | 2.1975 |
| CLogS | -3.799 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 333.6 |
| Relative PSA | 0.4259 |
| PolarSurfaceArea | 199.09 |
| Druglikeness | -3.1661 |
| 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 | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 3 |
| StereoCon |
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