ethyl 4-[(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)amino]benzoate
Formula:C23H22N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
ethyl 4-[(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)amino]benzoate is a drug-like molecule.
| MolName | ethyl 4-[(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)amino]benzoate |
| MolecularFormula | C23H22N2O3 |
| Smiles | CCOC(c(cc1)ccc1/N=C(\c1c2N3C(C)(C)C=C(C)c2ccc1)/C3=O)=O |
| InChI | InChI=1S/C23H22N2O3/c1-5-28-22(27)15-9-11-16(12-10-15)24-19-18-8-6-7-17-14(2)13-23(3,4)25(20(17)18)21(19)26/h6-13H,5H2,1-4H3 |
| InChIK | PETZMRFIXGJQNZ-UHFFFAOYSA-N |
| TotalMolweight | 374.439 |
| Molweight | 374.439 |
| MonoisotopicMass | 374.163043 |
| CLogP | 3.4613 |
| CLogS | -4.793 |
| H Acceptors | 5 |
| TotalSurfaceArea | 282.71 |
| Relative PSA | 0.18089 |
| PolarSurfaceArea | 58.97 |
| Druglikeness | 0.1679 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - ethyl 4-[(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)amino]benzoate | 2 - ethyl 4-[(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-ylidene)amino]benzoate
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