Geometry & MOs

Info

ID:	79699
PubChem CID:	49830024
Reduced:	BrN2O2C21H26 (1)
Stoich.:	AB2C2D21E26 (1)
Weight, g/mol:	406.260686
ΔH_f, kcal/mol:	-13.41
Dipole, Da:	13.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.123891
Charge, e:	1

Chem-info

IUPAC name:

N-(2-pyrrolidin-1-ium-1-ylethyl)-3-(2,5,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

Drug info:

PubChemData

Smile

CCOC1=CC=CC(=C1O)C2CC(=NC([NH2+]2)C(C)C)C3=CC(=CC=C3)Br

DOS

IR

Vibrations