58W
- Molecular formula
- C17 H16 Cl N O3
- Molecular weight (g/mol)
- 317.77
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- N-(5-chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecarboxamide
- SMILES
- c1ccc(cc1)C2(CCC2)C(=O)Nc3cc(c(cc3O)O)Cl
- Isomeric SMILES
- c1ccc(cc1)C2(CCC2)C(=O)Nc3cc(c(cc3O)O)Cl
- InChI
- InChI=1S/C17H16ClNO3/c18-12-9-13(15(21)10-14(12)20)19-16(22)17(7-4-8-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,20-21H,4,7-8H2,(H,19,22)
- InChIKey
- BOHOWRMNYYPMPP-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 3
- HBD
- 3
- TPSA (Ų)
- 69.56
- cLogP
- 3.81
- Chiral atoms
- 0
- Molar refractivity
- 85.38
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.24
- Formal charge
- 0
Calculated properties
QED0.595
NPScore-0.129977612
SAScore7.573582121