Geometry & MOs

Info

ID:

133066

PubChem CID:

51471666

Reduced:

BrSO2N5H9C13 (1)

Stoich.:

ABC2D5E9F13 (1)

Weight, g/mol:

330.066085

ΔHf, kcal/mol:

45.64

Dipole, Da:

8.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.882765

Charge, e:

 -1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NC(=O)CSC2=NC3=C(C(=N2)[O-])NC=N3)Br

DOS

IR

Vibrations