Geometry & MOs

Info

ID:	365024
PubChem CID:	127316674
Reduced:	BrON4C18H21 (1)
Stoich.:	ABC4D18E21 (1)
Weight, g/mol:	311.17461
ΔH_f, kcal/mol:	23.36
Dipole, Da:	5.25
IP(EA), eV:	-8.99(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone

Drug info:

PubChemData

Smile

CC1CN2CCCC2CN1C(=O)C3=CC(=NN3)C4=CC=C(C=C4)Br

DOS

IR

Vibrations