Geometry & MOs

Info

ID:	160773
PubChem CID:	57389737
Reduced:	O3N5C27H33 (1)
Stoich.:	A3B5C27D33 (1)
Weight, g/mol:	378.241962
ΔH_f, kcal/mol:	-79.75
Dipole, Da:	3.36
IP(EA), eV:	-8.27(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(azepan-1-yl)ethoxy]-7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

CC1=C(N(C2=C1C(=NC=N2)OCC3CCCCN3C(=O)CN4CCCC4=O)CC5=CC=CC=C5)C

DOS

IR

Vibrations