[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
Formula:C28H25N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate is a drug-like molecule.
| MolName | [2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate |
| MolecularFormula | C28H25N3O4 |
| Smiles | [O-][n+]1cccc(C(OCC(N(C(C2CCC3)c4ccccc4)N=C2/C3=C\c2ccccc2)=O)=O)c1 |
| InChI | InChI=1S/C28H25N3O4/c32-25(19-35-28(33)23-14-8-16-30(34)18-23)31-27(21-11-5-2-6-12-21)24-15-7-13-22(26(24)29-31)17-20-9-3-1-4-10-20/h1-6,8-12,14,16-18,24,27H,7,13,15,19H2 |
| InChIK | LWKQTBFKNREFQC-UHFFFAOYSA-N |
| TotalMolweight | 467.524 |
| Molweight | 467.524 |
| MonoisotopicMass | 467.184507 |
| CLogP | 3.938 |
| CLogS | -7.064 |
| H Acceptors | 7 |
| TotalSurfaceArea | 351.35 |
| Relative PSA | 0.18614 |
| PolarSurfaceArea | 84.43 |
| Druglikeness | 0.4019 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - [2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate | 2 - [2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
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