Geometry & MOs

Info

ID:	122
PubChem CID:	2154
Reduced:	O5N8C19H20 (1)
Stoich.:	A5B8C19D20 (1)
Weight, g/mol:	440.155666
ΔH_f, kcal/mol:	-122.7
Dipole, Da:	9.13
IP(EA), eV:	-9.02(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N

DOS

IR

Vibrations