Geometry & MOs

Info

ID:	188474
PubChem CID:	77722135
Reduced:	N6C8H9 (1)
Stoich.:	A6B8C9 (1)
Weight, g/mol:	635.290383
ΔH_f, kcal/mol:	122.77
Dipole, Da:	2.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.830800
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[2-amino-4,6-bis(3,5-diaminopiperidin-1-yl)-1H-1,3,5-triazin-4-yl]-2-hydroxyphenyl]-2-hydroxy-5-(trifluoromethoxy)benzamide

Drug info:

PubChemData

Smile

C1=CC(=C(N=C1)N)C2=N[N+](=NC=C2)N

DOS

IR

Vibrations