2-[cyanomethyl-[[7-hydroxy-2-oxo-4-(2-oxochromen-3-yl)chromen-8-yl]methyl]amino]acetonitrile
Formula:C23H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[cyanomethyl-[[7-hydroxy-2-oxo-4-(2-oxochromen-3-yl)chromen-8-yl]methyl]amino]acetonitrile is a drug-like molecule.
| MolName | 2-[cyanomethyl-[[7-hydroxy-2-oxo-4-(2-oxochromen-3-yl)chromen-8-yl]methyl]amino]acetonitrile |
| MolecularFormula | C23H15N3O5 |
| Smiles | N#CCN(Cc(c(O1)c(cc2)C(C3=Cc(cccc4)c4OC3=O)=CC1=O)c2O)CC#N |
| InChI | InChI=1S/C23H15N3O5/c24-7-9-26(10-8-25)13-18-19(27)6-5-15-16(12-21(28)31-22(15)18)17-11-14-3-1-2-4-20(14)30-23(17)29/h1-6,11-12,27H,9-10,13H2 |
| InChIK | VSKBSIUJVKEYOP-UHFFFAOYSA-N |
| TotalMolweight | 413.388 |
| Molweight | 413.388 |
| MonoisotopicMass | 413.101172 |
| CLogP | 1.117 |
| CLogS | -3.723 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 312.29 |
| Relative PSA | 0.28771 |
| PolarSurfaceArea | 123.65 |
| Druglikeness | -3.5574 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[cyanomethyl-[[7-hydroxy-2-oxo-4-(2-oxochromen-3-yl)chromen-8-yl]methyl]amino]acetonitrile | 2 - 2-[cyanomethyl-[[7-hydroxy-2-oxo-4-(2-oxochromen-3-yl)chromen-8-yl]methyl]amino]acetonitrile
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