 |
| Ligand Name:
BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE] |
| HET ID: DTC |
PubChem:
17753965,
4474225
|
| DrugBank: DB04392 |
ChEMBL: CHEMBL1232382 |
| Canonical SMILES: O=C1Oc2ccccc2C(=O)C1CC1C(=O)Oc2c(C1=O)cccc2 |
| Standard InChI: InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2 |
| Molecular Formula: C19H12O6 |
Mol. Weight: 336.29498 |
Heavy Atoms: 25 |
| Charge: 0 |
Is Chiral: True |
logP: 2.2127 |
| HBD: 0 |
HBA: 6 |
TPSA: 86.74 |
| #Bonds: 28 |
#Rotatable Bonds: 2 |
Shape Complexity: 0.15789473 |
| Stereocomplexity: 0.10526316 |
Ligand Type: Small Molecule |