Geometry & MOs

Info

ID:	234165
PubChem CID:	92297851
Reduced:	BrO2N5H8C15 (1)
Stoich.:	AB2C5D8E15 (1)
Weight, g/mol:	547.077387
ΔH_f, kcal/mol:	137.99
Dipole, Da:	2.28
IP(EA), eV:	-9.87(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)[N+](=O)[O-])/C=C(/C#N)\C2=NC3=C(N2)C=C(C=N3)Br

DOS

IR

Vibrations