2-[(E)-(3-oxo-1,5,6,7-tetrahydro-s-indacen-2-ylidene)methyl]benzoic acid
Formula:C20H16O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-(3-oxo-1,5,6,7-tetrahydro-s-indacen-2-ylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(E)-(3-oxo-1,5,6,7-tetrahydro-s-indacen-2-ylidene)methyl]benzoic acid |
| MolecularFormula | C20H16O3 |
| Smiles | OC(c1c(/C=C(\Cc2c3cc(CCC4)c4c2)/C3=O)cccc1)=O |
| InChI | InChI=1S/C20H16O3/c21-19-16(9-14-4-1-2-7-17(14)20(22)23)10-15-8-12-5-3-6-13(12)11-18(15)19/h1-2,4,7-9,11H,3,5-6,10H2,(H,22,23) |
| InChIK | UVRYHLMIVKQCHB-UHFFFAOYSA-N |
| TotalMolweight | 304.344 |
| Molweight | 304.344 |
| MonoisotopicMass | 304.109945 |
| CLogP | 3.9707 |
| CLogS | -4.848 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 227.62 |
| Relative PSA | 0.17213 |
| PolarSurfaceArea | 54.37 |
| Druglikeness | -2.1906 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-(3-oxo-1,5,6,7-tetrahydro-s-indacen-2-ylidene)methyl]benzoic acid | 2 - 2-[(E)-(3-oxo-1,5,6,7-tetrahydro-s-indacen-2-ylidene)methyl]benzoic acid
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