Geometry & MOs

Info

ID:	15022
PubChem CID:	427395
Reduced:	O5N8C19H20 (1)
Stoich.:	A5B8C19D20 (1)
Weight, g/mol:	440.155666
ΔH_f, kcal/mol:	-117.73
Dipole, Da:	3.63
IP(EA), eV:	-8.81(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CNC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)NC(CCC(=O)O)C(=O)O

DOS

IR

Vibrations