2-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,4-dihydro-1H-isoquinoline
Formula:C18H18N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,4-dihydro-1H-isoquinoline is a drug-like molecule.
| MolName | 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,4-dihydro-1H-isoquinoline |
| MolecularFormula | C18H18N2O2 |
| Smiles | [O-][N+](c1c(/C=C/CN(CC2)Cc3c2cccc3)cccc1)=O |
| InChI | InChI=1S/C18H18N2O2/c21-20(22)18-10-4-3-7-16(18)9-5-12-19-13-11-15-6-1-2-8-17(15)14-19/h1-10H,11-14H2 |
| InChIK | USCLYCOPAFLQHY-UHFFFAOYSA-N |
| TotalMolweight | 294.353 |
| Molweight | 294.353 |
| MonoisotopicMass | 294.136828 |
| CLogP | 1.7095 |
| CLogS | -3.779 |
| H Acceptors | 4 |
| TotalSurfaceArea | 235.03 |
| Relative PSA | 0.14453 |
| PolarSurfaceArea | 49.06 |
| Druglikeness | -3.0484 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,4-dihydro-1H-isoquinoline | 2 - 2-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,4-dihydro-1H-isoquinoline
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