Geometry & MOs

Info

ID:	165474
PubChem CID:	74553784
Reduced:	O2N6C26H27 (1)
Stoich.:	A2B6C26D27 (1)
Weight, g/mol:	437.198678
ΔH_f, kcal/mol:	71.11
Dipole, Da:	1.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770822
Charge, e:	1

Chem-info

IUPAC name:

2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-4-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl]pyrimidine

Drug info:

PubChemData

Smile

C1C(OC2=CC=CC=C2C[NH+]1CC(=O)NCCC3=NC(=NN3)C4=CC=NC=C4)C5=CC=CC=C5

DOS

IR

Vibrations