8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-3-(4-phenylphenoxy)-2-(trifluoromethyl)chromen-4-one
Formula:C29H27NO4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-3-(4-phenylphenoxy)-2-(trifluoromethyl)chromen-4-one is not a drug-like molecule.
| MolName | 8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-3-(4-phenylphenoxy)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C29H27NO4F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCCC2)c(OC(C(F)(F)F)=C2Oc(cc3)ccc3-c3ccccc3)c1C2=O |
| InChI | InChI=1S/C29H26F3NO4/c30-29(31,32)28-27(36-21-12-10-20(11-13-21)19-8-4-3-5-9-19)25(35)22-14-15-24(34)23(26(22)37-28)18-33-16-6-1-2-7-17-33/h3-5,8-15,34H,1-2,6-7,16-18H2/p+1 |
| InChIK | MOIWCGFMLXQZSL-UHFFFAOYSA-O |
| TotalMolweight | 510.53 |
| Molweight | 510.53 |
| MonoisotopicMass | 510.189218 |
| CLogP | 4.3098 |
| CLogS | -7.572 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 382.92 |
| Relative PSA | 0.16643 |
| PolarSurfaceArea | 60.2 |
| Druglikeness | -15.037 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 12 |
| Symmetricatoms | 9 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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