Geometry & MOs

Info

ID:	141979
PubChem CID:	52961236
Reduced:	ClO4N6H17C21 (1)
Stoich.:	AB4C6D17E21 (1)
Weight, g/mol:	400.189071
ΔH_f, kcal/mol:	5.69
Dipole, Da:	4.86
IP(EA), eV:	-9.3(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-N-(4-chlorophenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydro-1,3,5-triazine-4,6-diamine

Drug info:

PubChemData

Smile

CC1=NC(=NC=C1C(=O)NNC(=O)COC2=CC=C(C=C2)Cl)/N=C/3\N=C4C=CC=CC4O3

DOS

IR

Vibrations