(3E)-3-[(2-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
Formula:C19H13N2O3Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(3E)-3-[(2-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is a drug-like molecule.
| MolName | (3E)-3-[(2-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid |
| MolecularFormula | C19H13N2O3Cl |
| Smiles | OC(c(cc1)cc(N=C2N3CC/C2=C\c(cccc2)c2Cl)c1C3=O)=O |
| InChI | InChI=1S/C19H13ClN2O3/c20-15-4-2-1-3-11(15)9-12-7-8-22-17(12)21-16-10-13(19(24)25)5-6-14(16)18(22)23/h1-6,9-10H,7-8H2,(H,24,25) |
| InChIK | PPUOXGLFALDJJD-UHFFFAOYSA-N |
| TotalMolweight | 352.776 |
| Molweight | 352.776 |
| MonoisotopicMass | 352.06147 |
| CLogP | 3.0852 |
| CLogS | -4.202 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 248.79 |
| Relative PSA | 0.21802 |
| PolarSurfaceArea | 69.97 |
| Druglikeness | 3.8542 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (3E)-3-[(2-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid | 2 - (3E)-3-[(2-chlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
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