5-[[3-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
Formula:C27H21N3O4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
5-[[3-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid is a drug-like molecule.
| MolName | 5-[[3-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid |
| MolecularFormula | C27H21N3O4 |
| Smiles | OC(c1ccc(Cn2c(cccc3)c3c(/C=N\NC(Cc3cccc4ccccc34)=O)c2)o1)=O |
| InChI | InChI=1S/C27H21N3O4/c31-26(14-19-8-5-7-18-6-1-2-9-22(18)19)29-28-15-20-16-30(24-11-4-3-10-23(20)24)17-21-12-13-25(34-21)27(32)33/h1-13,15-16H,14,17H2,(H,29,31)(H,32,33) |
| InChIK | QOVKDQQSFHMKKZ-UHFFFAOYSA-N |
| TotalMolweight | 451.481 |
| Molweight | 451.481 |
| MonoisotopicMass | 451.153207 |
| CLogP | 4.6516 |
| CLogS | -5.989 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 346.46 |
| Relative PSA | 0.23994 |
| PolarSurfaceArea | 96.83 |
| Druglikeness | 6.1322 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[[3-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid | 2 - 5-[[3-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
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