F6Q
- Molecular formula
- C15 H15 Cl2 N3 O3 Pd S
- Molecular weight (g/mol)
- 494.7
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- N,N-pyridylbenzimidazole derivative-Pd complex
- SMILES
- c1ccc2c(c1)n(c-3[n+]2[Pd]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O
- Isomeric SMILES
- c1ccc2c(c1)n(c-3[n+]2[Pd]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O
- InChI
- InChI=1S/C15H15N3O3S.2ClH.Pd/c19-22(20,21)11-5-10-18-14-8-2-1-6-12(14)17-15(18)13-7-3-4-9-16-13;;;/h1-4,6-9H,5,10-11H2,(H,19,20,21);2*1H;/q;;;+4/p-2
- InChIKey
- DTXSGQZIKSCPLR-UHFFFAOYSA-L
Chemical & physical properties
- HBA
- 3
- HBD
- 1
- TPSA (Ų)
- 67.06
- cLogP
- 2.16
- Chiral atoms
- 0
- Molar refractivity
- 91.3
- Rings
- 4
- Aromatic rings
- 3
- Fraction Csp³
- 0.2
- Formal charge
- 2
Calculated properties
QED0.447
NPScore-0.101046164
SAScore7.829029314