1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone

Status : experimental

Chemical Classification

Calculated Property

kind Value Source
logP 2.79 ALOGPS
logS -3 ALOGPS
Water Solubility 2.62e-01 g/l ALOGPS
logP 2.49 ChemAxon
IUPAC Name 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one ChemAxon
Traditional IUPAC Name 1-(adamantan-1-yl)-2-(imidazol-1-yl)ethanone ChemAxon
Molecular Weight 244.3321 ChemAxon
Monoisotopic Weight 244.157563272 ChemAxon
SMILES [H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)CN1C=CN=C1 ChemAxon
Molecular Formula C15H20N2O ChemAxon
InChI InChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/t11-,12+,13-,15- ChemAxon
InChIKey InChIKey=BBCQJSMDKDHVKG-BVMXXOESSA-N ChemAxon
Polar Surface Area (PSA) 34.89 ChemAxon
Refractivity 69.29 ChemAxon
Polarizability 26.9 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest acidic) 17.92 ChemAxon
pKa (strongest basic) 6.73 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Heme oxygenase 1 : in Human