Geometry & MOs

Info

ID:	434064
PubChem CID:	135174221
Reduced:	BrClN2O2C25H32 (1)
Stoich.:	ABC2D2E25F32 (1)
Weight, g/mol:	220.096026
ΔH_f, kcal/mol:	-26.8
Dipole, Da:	3.41
IP(EA), eV:	-8.27(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-but-2-ynyl-2-hydroxy-3-methyl-1,2-dihydropurin-6-one

Drug info:

PubChemData

Smile

CC(C)COC1=C(C=C(C=C1)/C=C/C2=C(C=C(C=C2)Cl)Br)OCCCNCC3CNC3

DOS

IR

Vibrations