1-[3-nitro-4-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
Formula:C21H22N4O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[3-nitro-4-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid is a drug-like molecule.
| MolName | 1-[3-nitro-4-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid |
| MolecularFormula | C21H22N4O6S |
| Smiles | [O-][N+](c(cc(cc1)S(N(CC2)CCC2C(O)=O)(=O)=O)c1N/N=C\C=C\c1ccccc1)=O |
| InChI | InChI=1S/C21H22N4O6S/c26-21(27)17-10-13-24(14-11-17)32(30,31)18-8-9-19(20(15-18)25(28)29)23-22-12-4-7-16-5-2-1-3-6-16/h1-9,12,15,17,23H,10-11,13-14H2,(H,26,27) |
| InChIK | FLNVQOKPYOEIBP-UHFFFAOYSA-N |
| TotalMolweight | 458.494 |
| Molweight | 458.494 |
| MonoisotopicMass | 458.126006 |
| CLogP | 3.1374 |
| CLogS | -3.631 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 336.43 |
| Relative PSA | 0.3319 |
| PolarSurfaceArea | 153.27 |
| Druglikeness | -4.0551 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 1-[3-nitro-4-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid | 2 - 1-[3-nitro-4-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off