Geometry & MOs

Info

ID:	42573
PubChem CID:	8149721
Reduced:	SN3O3C18H19 (1)
Stoich.:	AB3C3D18E19 (1)
Weight, g/mol:	399.161663
ΔH_f, kcal/mol:	-54.13
Dipole, Da:	0.87
IP(EA), eV:	-8.15(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations