Geometry & MOs

Info

ID:	217784
PubChem CID:	85088382
Reduced:	BrN4O5C14H15 (1)
Stoich.:	AB4C5D14E15 (1)
Weight, g/mol:	399.117883
ΔH_f, kcal/mol:	-128.04
Dipole, Da:	1.21
IP(EA), eV:	-9.35(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-amino-4-oxo-1,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

COC12C(C3=C(N1CC4C2N4)C(=O)C(=C(C3=O)N)Br)COC(=O)N

DOS

IR

Vibrations