Geometry & MOs

Info

ID:	42889
PubChem CID:	8150144
Reduced:	SN3O3C20H23 (1)
Stoich.:	AB3C3D20E23 (1)
Weight, g/mol:	427.192963
ΔH_f, kcal/mol:	-66.18
Dipole, Da:	2.57
IP(EA), eV:	-8.08(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)NCC2=NC3=C(C4=C(S3)CCC4)C(=O)N2)OCC

DOS

IR

Vibrations