(3E)-3-(naphthalen-1-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
Formula:C23H16N2O3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(3E)-3-(naphthalen-1-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is a drug-like molecule.
| MolName | (3E)-3-(naphthalen-1-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid |
| MolecularFormula | C23H16N2O3 |
| Smiles | OC(c(cc1)cc(N=C2N3CC/C2=C\c2cccc4ccccc24)c1C3=O)=O |
| InChI | InChI=1S/C23H16N2O3/c26-22-19-9-8-17(23(27)28)13-20(19)24-21-16(10-11-25(21)22)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-9,12-13H,10-11H2,(H,27,28) |
| InChIK | XXWHGTFRVRWIAS-UHFFFAOYSA-N |
| TotalMolweight | 368.391 |
| Molweight | 368.391 |
| MonoisotopicMass | 368.116093 |
| CLogP | 3.6736 |
| CLogS | -5.072 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 267.97 |
| Relative PSA | 0.20241 |
| PolarSurfaceArea | 69.97 |
| Druglikeness | 3.7978 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (3E)-3-(naphthalen-1-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid | 2 - (3E)-3-(naphthalen-1-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off