7-hydroxy-3-naphthalen-2-yloxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C25H21NO4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
7-hydroxy-3-naphthalen-2-yloxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 7-hydroxy-3-naphthalen-2-yloxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C25H21NO4F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCC2)c(OC(C(F)(F)F)=C2Oc3cc4ccccc4cc3)c1C2=O |
| InChI | InChI=1S/C25H20F3NO4/c26-25(27,28)24-23(32-17-8-7-15-5-1-2-6-16(15)13-17)21(31)18-9-10-20(30)19(22(18)33-24)14-29-11-3-4-12-29/h1-2,5-10,13,30H,3-4,11-12,14H2/p+1 |
| InChIK | ZXNIDSCLKWRFBS-UHFFFAOYSA-O |
| TotalMolweight | 456.439 |
| Molweight | 456.439 |
| MonoisotopicMass | 456.142268 |
| CLogP | 3.161 |
| CLogS | -6.552 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 330.24 |
| Relative PSA | 0.19298 |
| PolarSurfaceArea | 60.2 |
| Druglikeness | -10.467 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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