7-hydroxy-3-naphthalen-1-yl-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C25H21NO3F3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
7-hydroxy-3-naphthalen-1-yl-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 7-hydroxy-3-naphthalen-1-yl-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C25H21NO3F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCC2)c(OC(C(F)(F)F)=C2c3cccc4ccccc34)c1C2=O |
| InChI | InChI=1S/C25H20F3NO3/c26-25(27,28)24-21(17-9-5-7-15-6-1-2-8-16(15)17)22(31)18-10-11-20(30)19(23(18)32-24)14-29-12-3-4-13-29/h1-2,5-11,30H,3-4,12-14H2/p+1 |
| InChIK | BAVOSTNUNOCSNP-UHFFFAOYSA-O |
| TotalMolweight | 440.44 |
| Molweight | 440.44 |
| MonoisotopicMass | 440.147353 |
| CLogP | 2.9706 |
| CLogS | -6.121 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 320.24 |
| Relative PSA | 0.16778 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -10.072 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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