Geometry & MOs

Info

ID:	133767
PubChem CID:	51587638
Reduced:	O2N3C20H30 (1)
Stoich.:	A2B3C20D30 (1)
Weight, g/mol:	403.180839
ΔH_f, kcal/mol:	-56.58
Dipole, Da:	4.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.789544
Charge, e:	0

Chem-info

IUPAC name:

[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone

Drug info:

PubChemData

Smile

CC1=[N+](C=CN1)CC2(CCN(CC2)CC3=CC(=CC=C3)OC(C)C)O

DOS

IR

Vibrations