Geometry & MOs

Info

ID:	42745
PubChem CID:	8149946
Reduced:	SN3O3C23H30 (1)
Stoich.:	AB3C3D23E30 (1)
Weight, g/mol:	427.192963
ΔH_f, kcal/mol:	-70.34
Dipole, Da:	3.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794407
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)[NH2+]CCC4=CC(=C(C=C4)OC)OC

DOS

IR

Vibrations