Geometry & MOs

Info

ID:	180488
PubChem CID:	76641452
Reduced:	Br2N3O3H21C23 (1)
Stoich.:	A2B3C3D21E23 (1)
Weight, g/mol:	442.107565
ΔH_f, kcal/mol:	18.01
Dipole, Da:	12.38
IP(EA), eV:	-8.67(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,6-dichloro-4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylimino]-1,2,4-triazin-6-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

C1C(=C2C=C(C(=O)C(=C2)Br)Br)NNC(N1)COC3=CC=CC(=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations