Geometry & MOs

Info

ID:	236943
PubChem CID:	92716343
Reduced:	FON4C27H33 (1)
Stoich.:	ABC4D27E33 (1)
Weight, g/mol:	514.31079
ΔH_f, kcal/mol:	-52.86
Dipole, Da:	0.78
IP(EA), eV:	-8.7(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-(1-adamantyl)ethyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@H]1NC(=O)C2CCN(CC2)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5F

DOS

IR

Vibrations