Geometry & MOs

Info

ID:	12068
PubChem CID:	128778
Reduced:	FO5N8C19H19 (1)
Stoich.:	AB5C8D19E19 (1)
Weight, g/mol:	458.146244
ΔH_f, kcal/mol:	-173.58
Dipole, Da:	9.04
IP(EA), eV:	-9.14(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1NCC2=CN=C3C(=N2)C(=NC(=N3)N)N)F)C(=O)N[C@@H](CCC(=O)O)C(=O)O

DOS

IR

Vibrations