4-chloro-2-nitro-6-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenolate
Formula:C18H16N4O6ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-chloro-2-nitro-6-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenolate is a drug-like molecule.
| MolName | 4-chloro-2-nitro-6-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenolate |
| MolecularFormula | C18H16N4O6ClS |
| Smiles | [O-]c(c(/C=N\NC(c1cc(S(N2CCCC2)(=O)=O)ccc1)=O)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C18H17ClN4O6S/c19-14-8-13(17(24)16(10-14)23(26)27)11-20-21-18(25)12-4-3-5-15(9-12)30(28,29)22-6-1-2-7-22/h3-5,8-11,24H,1-2,6-7H2,(H,21,25)/p-1 |
| InChIK | MEMHTVBDDWVKJD-UHFFFAOYSA-M |
| TotalMolweight | 451.866 |
| Molweight | 451.866 |
| MonoisotopicMass | 451.047908 |
| CLogP | 0.8271 |
| CLogS | -4.446 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 314.03 |
| Relative PSA | 0.35933 |
| PolarSurfaceArea | 156.1 |
| Druglikeness | -4.2848 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-chloro-2-nitro-6-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenolate | 2 - 4-chloro-2-nitro-6-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off