Geometry & MOs

Info

ID:	42890
PubChem CID:	8150145
Reduced:	SN3O3C23H29 (1)
Stoich.:	AB3C3D23E29 (1)
Weight, g/mol:	427.192963
ΔH_f, kcal/mol:	-95.15
Dipole, Da:	2.56
IP(EA), eV:	-8.06(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-2-[(1R)-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)N[C@@H](C)C2=NC3=C(C4=C(S3)C[C@@H](CC4)C)C(=O)N2)OCC

DOS

IR

Vibrations