Geometry & MOs

Info

ID:	429865
PubChem CID:	135169918
Reduced:	BrISO2H3N3C7 (1)
Stoich.:	ABCD2E3F3G7 (1)
Weight, g/mol:	541.171704
ΔH_f, kcal/mol:	72.72
Dipole, Da:	4.81
IP(EA), eV:	-9.68(-3.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1Z)-3-N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]pyridin-3-yl]-2-[N-quinolin-5-yl-C-(trifluoromethyl)carbonimidoyl]buta-1,3-diene-1,3-diamine

Drug info:

PubChemData

Smile

C1=C(C=NC2=C1C(=CN2SI)Br)[N+](=O)[O-]

DOS

IR

Vibrations