Geometry & MOs

Info

ID:	185573
PubChem CID:	77315040
Reduced:	NO2C7H8 (2)
Stoich.:	AB2C7D8 (2)
Weight, g/mol:	485.241347
ΔH_f, kcal/mol:	-145.36
Dipole, Da:	6.84
IP(EA), eV:	-8.43(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[7-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-ium-1-ylidene)-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC1CN(C(=O)O1)C2=CC3=C(C=C2)N(C(=O)C(O3)C)C

DOS

IR

Vibrations