2-[[4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl-(cyanomethyl)amino]acetonitrile
Formula:C23H14N3O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[[4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl-(cyanomethyl)amino]acetonitrile is a drug-like molecule.
| MolName | 2-[[4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl-(cyanomethyl)amino]acetonitrile |
| MolecularFormula | C23H14N3O5Br |
| Smiles | N#CCN(Cc(c(O1)c(cc2)C(C3=Cc(cc(cc4)Br)c4OC3=O)=CC1=O)c2O)CC#N |
| InChI | InChI=1S/C23H14BrN3O5/c24-14-1-4-20-13(9-14)10-17(23(30)31-20)16-11-21(29)32-22-15(16)2-3-19(28)18(22)12-27(7-5-25)8-6-26/h1-4,9-11,28H,7-8,12H2 |
| InChIK | KQGXJYDLGVBJFB-UHFFFAOYSA-N |
| TotalMolweight | 492.284 |
| Molweight | 492.284 |
| MonoisotopicMass | 491.011683 |
| CLogP | 1.8422 |
| CLogS | -4.557 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 330.92 |
| Relative PSA | 0.27152 |
| PolarSurfaceArea | 123.65 |
| Druglikeness | -5.3474 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 |
Click to Load Molecule:
1 - 2-[[4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl-(cyanomethyl)amino]acetonitrile | 2 - 2-[[4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl-(cyanomethyl)amino]acetonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off