Geometry & MOs

Info

ID:	260
PubChem CID:	2440
Reduced:	BrN4O6C20H25 (1)
Stoich.:	AB4C6D20E25 (1)
Weight, g/mol:	496.09575
ΔH_f, kcal/mol:	-219.46
Dipole, Da:	4.21
IP(EA), eV:	-8.99(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenoxy]propyl]pentanedioic acid

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OCCCC(CCC(=O)O)C(=O)O)Br

DOS

IR

Vibrations