(4-nitrophenyl)methyl 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
Formula:C25H22N2O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4-nitrophenyl)methyl 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is a drug-like molecule.
| MolName | (4-nitrophenyl)methyl 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate |
| MolecularFormula | C25H22N2O6S |
| Smiles | [O-][N+](c1ccc(COC(C(Cc2c(C3)cccc2)N3S(/C=C/c2ccccc2)(=O)=O)=O)cc1)=O |
| InChI | InChI=1S/C25H22N2O6S/c28-25(33-18-20-10-12-23(13-11-20)27(29)30)24-16-21-8-4-5-9-22(21)17-26(24)34(31,32)15-14-19-6-2-1-3-7-19/h1-15,24H,16-18H2/t24-/m0/s1 |
| InChIK | GVXLPNNDALWLSY-DEOSSOPVSA-N |
| TotalMolweight | 478.524 |
| Molweight | 478.524 |
| MonoisotopicMass | 478.119858 |
| CLogP | 2.746 |
| CLogS | -5.621 |
| H Acceptors | 8 |
| TotalSurfaceArea | 349.86 |
| Relative PSA | 0.24464 |
| PolarSurfaceArea | 117.88 |
| Druglikeness | -10.506 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4-nitrophenyl)methyl 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate | 2 - (4-nitrophenyl)methyl 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
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