Geometry & MOs

Info

ID:	42600
PubChem CID:	8149755
Reduced:	SO2N3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	383.166748
ΔH_f, kcal/mol:	-46.64
Dipole, Da:	1.89
IP(EA), eV:	-8.58(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-2-[(1S)-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)NCC4=CC=C(C=C4)OC

DOS

IR

Vibrations