Geometry & MOs

Info

ID:	61958
PubChem CID:	26716316
Reduced:	BrO2N3C19H29 (1)
Stoich.:	AB2C3D19E29 (1)
Weight, g/mol:	403.08954
ΔH_f, kcal/mol:	-84.9
Dipole, Da:	8.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.019876
Charge, e:	0

Chem-info

IUPAC name:

2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide

Drug info:

PubChemData

Smile

CC(C)(CNC(=O)CCNC(=O)C1=CC=C(C=C1)Br)[NH+]2CCCCC2

DOS

IR

Vibrations