Geometry & MOs

Info

ID:	433839
PubChem CID:	135173982
Reduced:	NSH21C32 (1)
Stoich.:	ABC21D32 (1)
Weight, g/mol:	484.197137
ΔH_f, kcal/mol:	145.24
Dipole, Da:	2.38
IP(EA), eV:	-8.18(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[6-amino-7-(1H-indol-5-yl)-8-oxo-9-propan-2-ylpurin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

C=C1C2=CC=CC=C2SC3=C1C=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=CC=CC=C7

DOS

IR

Vibrations