Geometry & MOs

Info

ID:	227077
PubChem CID:	87560100
Reduced:	ClH7O10C18 (1)
Stoich.:	AB7C10D18 (1)
Weight, g/mol:	506.102479
ΔH_f, kcal/mol:	-322.05
Dipole, Da:	5.0
IP(EA), eV:	-10.93(-3.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbonyl chloride

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1OC(=O)C3=CC(=C(C(=C3)C(=O)O)C(=O)Cl)C(=O)O)C(=O)OC2=O

DOS

IR

Vibrations