Geometry & MOs

Info

ID:	165445
PubChem CID:	74549578
Reduced:	ON6C21H35 (1)
Stoich.:	AB6C21D35 (1)
Weight, g/mol:	438.172562
ΔH_f, kcal/mol:	45.85
Dipole, Da:	8.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.078205
Charge, e:	0

Chem-info

IUPAC name:

N-(4-methoxyphenyl)-2-[methyl-[(4-oxo-6-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]acetamide

Drug info:

PubChemData

Smile

CC(C)C(C1=NN=NN1C(C)(C)C)N2CC[NH+](CC2)CC3=CC=CC=C3OC

DOS

IR

Vibrations