Geometry & MOs

Info

ID:	181241
PubChem CID:	76720072
Reduced:	FO2N6C19H19 (1)
Stoich.:	AB2C6D19E19 (1)
Weight, g/mol:	533.161853
ΔH_f, kcal/mol:	37.3
Dipole, Da:	2.39
IP(EA), eV:	-8.94(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(4-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide

Drug info:

PubChemData

Smile

CC(=NOCCO)C1=NN2C(=NC=C2CC3=C(C=C4C(=C3)C=NN4C)F)C=C1

DOS

IR

Vibrations