(Z)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid
Formula:C15H12N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (Z)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid |
| MolecularFormula | C15H12N2O3 |
| Smiles | OC(/C=C\C(N1Cc2nc3ccccc3cc2C1)=O)=O |
| InChI | InChI=1S/C15H12N2O3/c18-14(5-6-15(19)20)17-8-11-7-10-3-1-2-4-12(10)16-13(11)9-17/h1-7H,8-9H2,(H,19,20) |
| InChIK | XXDIMUGXFWMIEE-UHFFFAOYSA-N |
| TotalMolweight | 268.271 |
| Molweight | 268.271 |
| MonoisotopicMass | 268.084793 |
| CLogP | 0.4598 |
| CLogS | -2.166 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 199.29 |
| Relative PSA | 0.26946 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | 3.2544 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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