Geometry & MOs

Info

ID:	42062
PubChem CID:	8149094
Reduced:	SO2N3C17H17 (1)
Stoich.:	AB2C3D17E17 (1)
Weight, g/mol:	369.151098
ΔH_f, kcal/mol:	-17.9
Dipole, Da:	3.62
IP(EA), eV:	-8.47(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NCC2=NC3=C(C4=C(S3)CCC4)C(=O)N2

DOS

IR

Vibrations