Geometry & MOs

Info

ID:	133129
PubChem CID:	51480995
Reduced:	NO4C27H27 (1)
Stoich.:	AB4C27D27 (1)
Weight, g/mol:	391.200825
ΔH_f, kcal/mol:	-123.6
Dipole, Da:	7.31
IP(EA), eV:	-8.46(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-butyl-7-cyclopentyl-2,6-dioxopurin-1-yl)methyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O[C@@H](C)C(=O)NC3=C(C=C(C=C3C)C)C

DOS

IR

Vibrations