[4-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
Formula:C24H21N5O8S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C24H21N5O8S |
| Smiles | [O-][N+](c1cccc(C(Oc2ccc(/C=N\Nc(ccc(S(N3CCCC3)(=O)=O)c3)c3[N+]([O-])=O)cc2)=O)c1)=O |
| InChI | InChI=1S/C24H21N5O8S/c30-24(18-4-3-5-19(14-18)28(31)32)37-20-8-6-17(7-9-20)16-25-26-22-11-10-21(15-23(22)29(33)34)38(35,36)27-12-1-2-13-27/h3-11,14-16,26H,1-2,12-13H2 |
| InChIK | HQGOPGKMRDNCOC-UHFFFAOYSA-N |
| TotalMolweight | 539.524 |
| Molweight | 539.524 |
| MonoisotopicMass | 539.111085 |
| CLogP | 4.293 |
| CLogS | -5.364 |
| H Acceptors | 13 |
| H Donors | 1 |
| TotalSurfaceArea | 384.51 |
| Relative PSA | 0.36145 |
| PolarSurfaceArea | 188.09 |
| Druglikeness | -4.5136 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [4-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
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