Geometry & MOs

Info

ID:	71777
PubChem CID:	48415374
Reduced:	BrON4C20H23 (1)
Stoich.:	ABC4D20E23 (1)
Weight, g/mol:	376.226312
ΔH_f, kcal/mol:	72.12
Dipole, Da:	4.26
IP(EA), eV:	-8.98(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=CC=C(C=C2)C(=O)N3CCN(CC3)CCC#C)C)Br

DOS

IR

Vibrations