Geometry & MOs

Info

ID:	42007
PubChem CID:	8148132
Reduced:	OSN3C22H27 (1)
Stoich.:	ABC3D22E27 (1)
Weight, g/mol:	413.159555
ΔH_f, kcal/mol:	-12.06
Dipole, Da:	3.12
IP(EA), eV:	-8.51(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=C(C=C1)CC(C)C)NCC2=NC3=C(C4=C(S3)CCC4)C(=O)N2

DOS

IR

Vibrations