Geometry & MOs

Info

ID:	46921
PubChem CID:	10528400
Reduced:	O3N5C27H29 (1)
Stoich.:	A3B5C27D29 (1)
Weight, g/mol:	470.95355
ΔH_f, kcal/mol:	-25.89
Dipole, Da:	5.9
IP(EA), eV:	-9.18(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-6,12-dibromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

Drug info:

PubChemData

Smile

C1CC[C@@]([C@@H](C1)COCC2=CC=CC=C2)(CN3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)O

DOS

IR

Vibrations