K8Q
- Molecular formula
- C19 H18 Br I N4 O2
- Molecular weight (g/mol)
- 541.19
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide
- SMILES
- c1cc2c(c(c1)Br)NC(=O)N2C3CCN(CC3)C(=O)Nc4ccc(cc4)I
- Isomeric SMILES
- c1cc2c(c(c1)Br)NC(=O)N2C3CCN(CC3)C(=O)Nc4ccc(cc4)I
- InChI
- InChI=1S/C19H18BrIN4O2/c20-15-2-1-3-16-17(15)23-19(27)25(16)14-8-10-24(11-9-14)18(26)22-13-6-4-12(21)5-7-13/h1-7,14H,8-11H2,(H,22,26)(H,23,27)
- InChIKey
- FZLKVWWPFOLPKF-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 3
- HBD
- 2
- TPSA (Ų)
- 70.13
- cLogP
- 4.57
- Chiral atoms
- 0
- Molar refractivity
- 118.28
- Rings
- 4
- Aromatic rings
- 3
- Fraction Csp³
- 0.26
- Formal charge
- 0
Calculated properties
QED0.468
NPScore-0.331568792
SAScore7.597608254