Geometry & MOs

Info

ID:	132549
PubChem CID:	51377873
Reduced:	BrOF3N3H10C14 (1)
Stoich.:	ABC3D3E10F14 (1)
Weight, g/mol:	451.184226
ΔH_f, kcal/mol:	-119.45
Dipole, Da:	7.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.954214
Charge, e:	1

Chem-info

IUPAC name:

(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-[(2-methoxy-3-nitrophenyl)methylidene]azanium

Drug info:

PubChemData

Smile

CC1=CC(=O)[N+]2=C(N1)C(=C(N2)C(F)(F)F)C3=CC=C(C=C3)Br

DOS

IR

Vibrations