Geometry & MOs

Info

ID:	221330
PubChem CID:	85267705
Reduced:	BrNO5C17H24 (1)
Stoich.:	ABC5D17E24 (1)
Weight, g/mol:	404.148455
ΔH_f, kcal/mol:	-115.11
Dipole, Da:	5.44
IP(EA), eV:	-9.58(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 6-(3,7-dimethyl-2,6-dioxo-1-prop-2-ynyl-4,5-dihydropurin-8-yl)naphthalene-2-carboxylate

Drug info:

PubChemData

Smile

CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCC#N)(C)Br

DOS

IR

Vibrations