(3E)-9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
Formula:C25H18N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is a drug-like molecule.
| MolName | (3E)-9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid |
| MolecularFormula | C25H18N2O3 |
| Smiles | OC(c(cc1)cc(N=C2N3CC/C2=C\c(cc2)ccc2-c2ccccc2)c1C3=O)=O |
| InChI | InChI=1S/C25H18N2O3/c28-24-21-11-10-20(25(29)30)15-22(21)26-23-19(12-13-27(23)24)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,14-15H,12-13H2,(H,29,30) |
| InChIK | YVEFWDKZSBDOOT-UHFFFAOYSA-N |
| TotalMolweight | 394.429 |
| Molweight | 394.429 |
| MonoisotopicMass | 394.131743 |
| CLogP | 4.1384 |
| CLogS | -5.552 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 293.13 |
| Relative PSA | 0.18504 |
| PolarSurfaceArea | 69.97 |
| Druglikeness | 3.7978 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (3E)-9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid | 2 - (3E)-9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
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