Geometry & MOs

Info

ID:	166599
PubChem CID:	74714314
Reduced:	FO2N3C18H27 (1)
Stoich.:	AB2C3D18E27 (1)
Weight, g/mol:	401.206304
ΔH_f, kcal/mol:	-70.21
Dipole, Da:	3.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754767
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-(3-methylphenoxy)ethyl]butanamide

Drug info:

PubChemData

Smile

CC1=CC(=NN1CCC[NH2+]CC(COCC2=CC=CC=C2F)O)C

DOS

IR

Vibrations