4-chloro-2-nitro-6-[(Z)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate
Formula:C20H22N5O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-chloro-2-nitro-6-[(Z)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate is a drug-like molecule.
| MolName | 4-chloro-2-nitro-6-[(Z)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate |
| MolecularFormula | C20H22N5O4Cl |
| Smiles | [O-]c(c(/C=N\NC(CC[NH+](CC1)CCN1c1ccccc1)=O)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C20H22ClN5O4/c21-16-12-15(20(28)18(13-16)26(29)30)14-22-23-19(27)6-7-24-8-10-25(11-9-24)17-4-2-1-3-5-17/h1-5,12-14,28H,6-11H2,(H,23,27) |
| InChIK | VRRBOZCOCRJRKX-UHFFFAOYSA-N |
| TotalMolweight | 431.879 |
| Molweight | 431.879 |
| MonoisotopicMass | 431.136032 |
| CLogP | 0.0451 |
| CLogS | -4.258 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 337.31 |
| Relative PSA | 0.30195 |
| PolarSurfaceArea | 118.02 |
| Druglikeness | 0.99267 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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