Geometry & MOs

Info

ID:	139088
PubChem CID:	52470531
Reduced:	N3O5C24H34 (1)
Stoich.:	A3B5C24D34 (1)
Weight, g/mol:	443.242021
ΔH_f, kcal/mol:	-141.31
Dipole, Da:	3.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.211133
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4S,6aS)-4-(2,4-diethoxypyrimidin-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

Drug info:

PubChemData

Smile

CCOC1=NC(=NC=C1[C@@]2(CC[C@H]3[C@@H]2C[NH+](C3)CC4=CC(=C(C=C4)OC)OC)O)OCC

DOS

IR

Vibrations