Geometry & MOs

Info

ID:	43630
PubChem CID:	10321566
Reduced:	BrO4C23H31 (1)
Stoich.:	AB4C23D31 (1)
Weight, g/mol:	451.160417
ΔH_f, kcal/mol:	-197.27
Dipole, Da:	4.13
IP(EA), eV:	-8.7(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[2-(2,4-diaminopteridin-7-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CCCOC(=O)CBr)O)CCC4=C3C=CC(=C4)O

DOS

IR

Vibrations