Geometry & MOs

Info

ID:	141981
PubChem CID:	52961449
Reduced:	O4N5C23H26 (1)
Stoich.:	A4B5C23D26 (1)
Weight, g/mol:	425.253923
ΔH_f, kcal/mol:	-87.93
Dipole, Da:	3.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.811662
Charge, e:	0

Chem-info

IUPAC name:

6-N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydro-1,3,5-triazine-4,6-diamine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OCC(C[N+]2=C(NC3=C2C(=O)NC(=O)N3C)NCC4=CC=CC=C4)O

DOS

IR

Vibrations