Geometry & MOs

Info

ID:	135645
PubChem CID:	51908952
Reduced:	O2N4C21H32 (1)
Stoich.:	A2B4C21D32 (1)
Weight, g/mol:	451.123563
ΔH_f, kcal/mol:	-46.06
Dipole, Da:	4.25
IP(EA), eV:	-8.43(0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

Drug info:

PubChemData

Smile

CC1=CC(=NN1)CN2CCN([C@@H](C2)CCO)CC3=C(C(=C(C=C3)OC)C)C

DOS

IR

Vibrations