Geometry & MOs

Info

ID:	10310
PubChem CID:	100142
Reduced:	BrO2N5C22H22 (1)
Stoich.:	AB2C5D22E22 (1)
Weight, g/mol:	467.09569
ΔH_f, kcal/mol:	6.99
Dipole, Da:	2.14
IP(EA), eV:	-9.19(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-[[(4-bromophenyl)-phenylmethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

Drug info:

PubChemData

Smile

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNC(C3=CC=CC=C3)C4=CC=C(C=C4)Br

DOS

IR

Vibrations