7-hydroxy-6-(pyrrolidin-1-ium-1-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
Formula:C17H20NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
7-hydroxy-6-(pyrrolidin-1-ium-1-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is a drug-like molecule.
| MolName | 7-hydroxy-6-(pyrrolidin-1-ium-1-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one |
| MolecularFormula | C17H20NO3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCC2)c(O2)c1C(CCC1)=C1C2=O |
| InChI | InChI=1S/C17H19NO3/c19-15-7-6-12-11-4-3-5-13(11)17(20)21-16(12)14(15)10-18-8-1-2-9-18/h6-7,19H,1-5,8-10H2/p+1 |
| InChIK | XCHZXOAINJSZCY-UHFFFAOYSA-O |
| TotalMolweight | 286.35 |
| Molweight | 286.35 |
| MonoisotopicMass | 286.144319 |
| CLogP | 0.0231 |
| CLogS | -2.483 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 224.2 |
| Relative PSA | 0.23965 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -2.6616 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.47619 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 7-hydroxy-6-(pyrrolidin-1-ium-1-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one | 2 - 7-hydroxy-6-(pyrrolidin-1-ium-1-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
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