[(2R)-1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl]oxy-1-oxo-3-phenylpropan-2-yl]azanium
Formula:C27H24NO7
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(2R)-1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl]oxy-1-oxo-3-phenylpropan-2-yl]azanium is a drug-like molecule.
| MolName | [(2R)-1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl]oxy-1-oxo-3-phenylpropan-2-yl]azanium |
| MolecularFormula | C27H24NO7 |
| Smiles | [NH3+][C@H](Cc1ccccc1)C(Oc(cc1O)cc(OC=C2c(cc3)cc4c3OCCCO4)c1C2=O)=O |
| InChI | InChI=1S/C27H23NO7/c28-20(11-16-5-2-1-3-6-16)27(31)35-18-13-21(29)25-24(14-18)34-15-19(26(25)30)17-7-8-22-23(12-17)33-10-4-9-32-22/h1-3,5-8,12-15,20,29H,4,9-11,28H2/p+1/t20-/m1/s1 |
| InChIK | PAXNVPZJVMRVBU-HXUWFJFHSA-O |
| TotalMolweight | 474.488 |
| Molweight | 474.488 |
| MonoisotopicMass | 474.155279 |
| CLogP | -0.068 |
| CLogS | -5.153 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 347.61 |
| Relative PSA | 0.26944 |
| PolarSurfaceArea | 118.93 |
| Druglikeness | -1.1088 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [(2R)-1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl]oxy-1-oxo-3-phenylpropan-2-yl]azanium | 2 - [(2R)-1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl]oxy-1-oxo-3-phenylpropan-2-yl]azanium
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