Geometry & MOs

Info

ID:	166592
PubChem CID:	74713643
Reduced:	O4N5C19H22 (1)
Stoich.:	A4B5C19D22 (1)
Weight, g/mol:	384.203565
ΔH_f, kcal/mol:	-101.94
Dipole, Da:	9.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.871506
Charge, e:	1

Chem-info

IUPAC name:

2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-(1-phenylbutyl)propanamide

Drug info:

PubChemData

Smile

CC(C)C(=O)NC1=CC=C(C=C1)C(=O)C[N+]2=CN=C3C2C(=O)N(C(=O)N3C)C

DOS

IR

Vibrations