Geometry & MOs

Info

ID:	42747
PubChem CID:	8149949
Reduced:	SN3O3C23H29 (1)
Stoich.:	AB3C3D23E29 (1)
Weight, g/mol:	428.200788
ΔH_f, kcal/mol:	-87.62
Dipole, Da:	3.15
IP(EA), eV:	-8.15(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]azanium

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)NCCC4=CC(=C(C=C4)OC)OC

DOS

IR

Vibrations