Geometry & MOs

Info

ID:	133065
PubChem CID:	51471665
Reduced:	O3N4H7C10 (1)
Stoich.:	A3B4C7D10 (1)
Weight, g/mol:	377.96603
ΔH_f, kcal/mol:	16.12
Dipole, Da:	2.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866132
Charge, e:	-1

Chem-info

IUPAC name:

2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-7H-purin-6-olate

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)C(=NC3=NC=NN3)[O-]

DOS

IR

Vibrations