Geometry & MOs

Info

ID:	14789
PubChem CID:	420803
Reduced:	O5N6C23H24 (1)
Stoich.:	A5B6C23D24 (1)
Weight, g/mol:	464.180818
ΔH_f, kcal/mol:	-144.62
Dipole, Da:	5.12
IP(EA), eV:	-8.81(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-[[4-(2,4-diaminopyrimidin-5-yl)phenyl]methylamino]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CNC2=CC=C(C=C2)C(=O)NC(CC(=O)O)CC(=O)O)C3=CN=C(N=C3N)N

DOS

IR

Vibrations