3-hydroxy-4-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
Formula:C18H22NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-hydroxy-4-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is a drug-like molecule.
| MolName | 3-hydroxy-4-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one |
| MolecularFormula | C18H22NO3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCC2)c(O2)c1C(CCCC1)=C1C2=O |
| InChI | InChI=1S/C18H21NO3/c20-16-8-7-13-12-5-1-2-6-14(12)18(21)22-17(13)15(16)11-19-9-3-4-10-19/h7-8,20H,1-6,9-11H2/p+1 |
| InChIK | HBXCIPLEXAZABK-UHFFFAOYSA-O |
| TotalMolweight | 300.377 |
| Molweight | 300.377 |
| MonoisotopicMass | 300.159969 |
| CLogP | 0.3651 |
| CLogS | -2.753 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 237.96 |
| Relative PSA | 0.22579 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -4.9916 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-hydroxy-4-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one | 2 - 3-hydroxy-4-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off