4-(azepan-1-ium-1-ylmethyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
Formula:C20H26NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-(azepan-1-ium-1-ylmethyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is a drug-like molecule.
| MolName | 4-(azepan-1-ium-1-ylmethyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one |
| MolecularFormula | C20H26NO3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCCC2)c(O2)c1C(CCCC1)=C1C2=O |
| InChI | InChI=1S/C20H25NO3/c22-18-10-9-15-14-7-3-4-8-16(14)20(23)24-19(15)17(18)13-21-11-5-1-2-6-12-21/h9-10,22H,1-8,11-13H2/p+1 |
| InChIK | SCCQFAQJECPUFQ-UHFFFAOYSA-O |
| TotalMolweight | 328.43 |
| Molweight | 328.43 |
| MonoisotopicMass | 328.191269 |
| CLogP | 1.0491 |
| CLogS | -3.293 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 265.48 |
| Relative PSA | 0.20239 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -5.3195 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 14 |
| Symmetricatoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-(azepan-1-ium-1-ylmethyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one | 2 - 4-(azepan-1-ium-1-ylmethyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
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