Geometry & MOs

Info

ID:	189476
PubChem CID:	77863103
Reduced:	BrFO2N6C18H21 (1)
Stoich.:	ABC2D6E18F21 (1)
Weight, g/mol:	484.225912
ΔH_f, kcal/mol:	-55.88
Dipole, Da:	3.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.844203
Charge, e:	0

Chem-info

IUPAC name:

4-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+]3CCC(C3)N)N(C2C(=O)N(C1=O)C)CC4=C(C=CC(=C4)F)Br

DOS

IR

Vibrations