Geometry & MOs

Info

ID:	139087
PubChem CID:	52470262
Reduced:	S3N4O4C15H17 (1)
Stoich.:	A3B4C4D15E17 (1)
Weight, g/mol:	444.249846
ΔH_f, kcal/mol:	-90.75
Dipole, Da:	8.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.840752
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CS(=O)(=O)[N-]C1=NC(=CS1)CC(=O)N[C@@H]2CCC(=O)N[C@H]2C3=CSC=C3

DOS

IR

Vibrations