Geometry & MOs

Info

ID:	123112
PubChem CID:	50833679
Reduced:	FSO3N5C23H28 (1)
Stoich.:	ABC3D5E23F28 (1)
Weight, g/mol:	497.17329
ΔH_f, kcal/mol:	-151.69
Dipole, Da:	10.6
IP(EA), eV:	-8.95(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[[2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=C(N=C(S2)N3CCC(CC3)C)N(C1=O)CC(=O)NC4=C(C=CC(=C4)F)C

DOS

IR

Vibrations