Common name
2H-pyrrol-1-ium
IUPAC name
2H-pyrrol-1-ium
SMILES
[H][N]1=CC=CC1
Common name
2H-pyrrol-1-ium
IUPAC name
2H-pyrrol-1-ium
SMILES
[H][N]1=CC=CC1
INCHI
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2/p+1
FORMULA
C4H5N
Common name
2H-pyrrol-1-ium
IUPAC name
2H-pyrrol-1-ium
Molecular weight
67.089
clogP
1.815
clogS
-0.182
Frequency
0.0010
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
12.36
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02313 | chlorfenapyr |
|
Insecticide | Insecticide |
| FDBD03208 | fenpiclonil |
|
Fungicide | Fungicide |
| FDBD03209 | fludioxonil |
|
Fungicide | Fungicide |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xbb_ligand_frag_5.mol2 | 4xbb | 0.816327 | -5.82 | C1=CC=NC1=O | 6 |
| 4f49_ligand_frag_10.mol2 | 4f49 | 0.816327 | -5.75 | C1=CC=NC1=O | 6 |
| 2wf0_ligand_frag_8.mol2 | 2wf0 | 0.816327 | -5.59 | C1=CC(=O)N=C1 | 6 |
| 2vj6_ligand_frag_12.mol2 | 2vj6 | 0.816327 | -5.58 | N1=CC=CC1=O | 6 |
| 2wez_ligand_frag_8.mol2 | 2wez | 0.816327 | -5.58 | C1=CC(=O)N=C1 | 6 |
| 2viz_ligand_frag_13.mol2 | 2viz | 0.816327 | -5.57 | N1=CC=CC1=O | 6 |
| 2xfj_ligand_frag_12.mol2 | 2xfj | 0.816327 | -5.57 | N1=CC=CC1=O | 6 |
| 1q9m_ligand_frag_1.mol2 | 1q9m | 0.816327 | -5.47 | C1=CC(=O)N=C1 | 6 |
| 1oyn_ligand_frag_1.mol2 | 1oyn | 0.816327 | -5.46 | C1=CC(=O)N=C1 | 6 |
109 ,
11
