Geometry & MOs

Info

ID:	435338
PubChem CID:	135191245
Reduced:	N2C16H29 (1)
Stoich.:	A2B16C29 (1)
Weight, g/mol:	305.138894
ΔH_f, kcal/mol:	23.44
Dipole, Da:	2.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.113641
Charge, e:	0

Chem-info

IUPAC name:

9-benzyl-2-pyrimidin-5-yl-7,8-dihydropurin-6-amine

Drug info:

PubChemData

Smile

CCCCNCCC[N+](C)(C)CC1=CC=CC=C1

DOS

IR

Vibrations