Geometry & MOs

Info

ID:	335837
PubChem CID:	127254699
Reduced:	OSN7C15H17 (1)
Stoich.:	ABC7D15E17 (1)
Weight, g/mol:	435.165034
ΔH_f, kcal/mol:	100.1
Dipole, Da:	3.51
IP(EA), eV:	-9.24(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]sulfanylmethyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)NC1=NC(=CS1)C2=CN=CC=C2)N3C=NN=N3

DOS

IR

Vibrations