Geometry & MOs

Info

ID:	417759
PubChem CID:	135102661
Reduced:	O2N5C24H29 (1)
Stoich.:	A2B5C24D29 (1)
Weight, g/mol:	373.146013
ΔH_f, kcal/mol:	-17.1
Dipole, Da:	4.32
IP(EA), eV:	-8.5(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]propanamide

Drug info:

PubChemData

Smile

CCC1=CC(=NC(=N1)N2CCOCC2)N3C[C@H]([C@@H](C3)O)CC4=NC5=CC=CC=C5C=C4

DOS

IR

Vibrations