5-[[3-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
Formula:C22H16N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-[[3-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid is a drug-like molecule.
| MolName | 5-[[3-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid |
| MolecularFormula | C22H16N3O4Cl |
| Smiles | OC(c1ccc(Cn2c(cccc3)c3c(/C=N\NC(c(cc3)ccc3Cl)=O)c2)o1)=O |
| InChI | InChI=1S/C22H16ClN3O4/c23-16-7-5-14(6-8-16)21(27)25-24-11-15-12-26(19-4-2-1-3-18(15)19)13-17-9-10-20(30-17)22(28)29/h1-12H,13H2,(H,25,27)(H,28,29) |
| InChIK | QNPUZLALGNWJBZ-UHFFFAOYSA-N |
| TotalMolweight | 421.839 |
| Molweight | 421.839 |
| MonoisotopicMass | 421.082934 |
| CLogP | 4.0651 |
| CLogS | -5.154 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 313.52 |
| Relative PSA | 0.26515 |
| PolarSurfaceArea | 96.83 |
| Druglikeness | 6.1311 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[[3-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid | 2 - 5-[[3-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
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