1-[4-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
Formula:C22H24N4O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[4-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid is a drug-like molecule.
| MolName | 1-[4-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid |
| MolecularFormula | C22H24N4O6S |
| Smiles | [O-][N+](c(cc(cc1)S(N(CC2)CCC2C(O)=O)(=O)=O)c1N/N=C(/CCC1)\c2c1cccc2)=O |
| InChI | InChI=1S/C22H24N4O6S/c27-22(28)16-10-12-25(13-11-16)33(31,32)17-8-9-20(21(14-17)26(29)30)24-23-19-7-3-5-15-4-1-2-6-18(15)19/h1-2,4,6,8-9,14,16,24H,3,5,7,10-13H2,(H,27,28) |
| InChIK | ZIOCZBVUAXNRFE-UHFFFAOYSA-N |
| TotalMolweight | 472.521 |
| Molweight | 472.521 |
| MonoisotopicMass | 472.141656 |
| CLogP | 3.7918 |
| CLogS | -4.288 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 335.92 |
| Relative PSA | 0.3324 |
| PolarSurfaceArea | 153.27 |
| Druglikeness | -6.6458 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 1-[4-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid | 2 - 1-[4-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
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