8-(azepan-1-ium-1-ylmethyl)-4-(6-bromo-2-oxochromen-3-yl)-7-hydroxychromen-2-one
Formula:C25H23NO5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
8-(azepan-1-ium-1-ylmethyl)-4-(6-bromo-2-oxochromen-3-yl)-7-hydroxychromen-2-one is a drug-like molecule.
| MolName | 8-(azepan-1-ium-1-ylmethyl)-4-(6-bromo-2-oxochromen-3-yl)-7-hydroxychromen-2-one |
| MolecularFormula | C25H23NO5Br |
| Smiles | Oc(cc1)c(C[NH+]2CCCCCC2)c(O2)c1C(C1=Cc(cc(cc3)Br)c3OC1=O)=CC2=O |
| InChI | InChI=1S/C25H22BrNO5/c26-16-5-8-22-15(11-16)12-19(25(30)31-22)18-13-23(29)32-24-17(18)6-7-21(28)20(24)14-27-9-3-1-2-4-10-27/h5-8,11-13,28H,1-4,9-10,14H2/p+1 |
| InChIK | FWXRVFFMENMJGD-UHFFFAOYSA-O |
| TotalMolweight | 497.364 |
| Molweight | 497.364 |
| MonoisotopicMass | 496.07596 |
| CLogP | 1.9037 |
| CLogS | -4.887 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 343.08 |
| Relative PSA | 0.22377 |
| PolarSurfaceArea | 77.27 |
| Druglikeness | -9.0624 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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