Geometry & MOs

Info

ID:	41354
PubChem CID:	8145712
Reduced:	SN3O3C23H28 (1)
Stoich.:	AB3C3D23E28 (1)
Weight, g/mol:	425.177313
ΔH_f, kcal/mol:	-69.91
Dipole, Da:	10.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833092
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@H]2CCC[NH+]2CC3=NC4=C(C5=C(S4)CCCC5)C(=O)N3)OC

DOS

IR

Vibrations