2-[(Z)-(3-oxo-1H-inden-2-ylidene)methyl]benzoic acid
Formula:C17H12O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-(3-oxo-1H-inden-2-ylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-(3-oxo-1H-inden-2-ylidene)methyl]benzoic acid |
| MolecularFormula | C17H12O3 |
| Smiles | OC(c1c(/C=C(/Cc2c3cccc2)\C3=O)cccc1)=O |
| InChI | InChI=1S/C17H12O3/c18-16-13(9-11-5-1-3-7-14(11)16)10-12-6-2-4-8-15(12)17(19)20/h1-8,10H,9H2,(H,19,20) |
| InChIK | LXXLWOTXTJJGND-UHFFFAOYSA-N |
| TotalMolweight | 264.279 |
| Molweight | 264.279 |
| MonoisotopicMass | 264.078645 |
| CLogP | 3.1559 |
| CLogS | -4.026 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 199.84 |
| Relative PSA | 0.19606 |
| PolarSurfaceArea | 54.37 |
| Druglikeness | 0.73936 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-(3-oxo-1H-inden-2-ylidene)methyl]benzoic acid | 2 - 2-[(Z)-(3-oxo-1H-inden-2-ylidene)methyl]benzoic acid
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