Geometry & MOs

Info

ID:	42599
PubChem CID:	8149754
Reduced:	SO2N3C21H26 (1)
Stoich.:	AB2C3D21E26 (1)
Weight, g/mol:	383.166748
ΔH_f, kcal/mol:	-40.06
Dipole, Da:	3.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.159462
Charge, e:	0

Chem-info

IUPAC name:

(7S)-2-[(1R)-1-[(4-methoxyphenyl)methylamino]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+]CC4=CC=C(C=C4)OC

DOS

IR

Vibrations