8-(azepan-1-ylmethyl)-3-(2-bromophenoxy)-7-hydroxychromen-4-one
Formula:C22H22NO4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-(azepan-1-ylmethyl)-3-(2-bromophenoxy)-7-hydroxychromen-4-one is a drug-like molecule.
| MolName | 8-(azepan-1-ylmethyl)-3-(2-bromophenoxy)-7-hydroxychromen-4-one |
| MolecularFormula | C22H22NO4Br |
| Smiles | Oc(cc1)c(CN2CCCCCC2)c(OC=C2Oc(cccc3)c3Br)c1C2=O |
| InChI | InChI=1S/C22H22BrNO4/c23-17-7-3-4-8-19(17)28-20-14-27-22-15(21(20)26)9-10-18(25)16(22)13-24-11-5-1-2-6-12-24/h3-4,7-10,14,25H,1-2,5-6,11-13H2 |
| InChIK | XBRFVCSBFCJKAJ-UHFFFAOYSA-N |
| TotalMolweight | 444.324 |
| Molweight | 444.324 |
| MonoisotopicMass | 443.07322 |
| CLogP | 4.3321 |
| CLogS | -5.324 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 300.08 |
| Relative PSA | 0.16559 |
| PolarSurfaceArea | 59 |
| Druglikeness | -3.4682 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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