11-[(E)-3-(2-nitrophenyl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Formula:C20H21N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
11-[(E)-3-(2-nitrophenyl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is a drug-like molecule.
| MolName | 11-[(E)-3-(2-nitrophenyl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| MolecularFormula | C20H21N3O3 |
| Smiles | [O-][N+](c1c(/C=C/CN(CC(C2)CN34)CC2C4=CC=CC3=O)cccc1)=O |
| InChI | InChI=1S/C20H21N3O3/c24-20-9-3-8-18-17-11-15(13-22(18)20)12-21(14-17)10-4-6-16-5-1-2-7-19(16)23(25)26/h1-9,15,17H,10-14H2 |
| InChIK | ICAFRERHFPMZMS-UHFFFAOYSA-N |
| TotalMolweight | 351.405 |
| Molweight | 351.405 |
| MonoisotopicMass | 351.158292 |
| CLogP | 0.9684 |
| CLogS | -3.242 |
| H Acceptors | 6 |
| TotalSurfaceArea | 266.29 |
| Relative PSA | 0.18987 |
| PolarSurfaceArea | 69.37 |
| Druglikeness | -1.7778 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 11-[(E)-3-(2-nitrophenyl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one | 2 - 11-[(E)-3-(2-nitrophenyl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
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