Geometry & MOs

Info

ID:	84510
PubChem CID:	49867101
Reduced:	FeN4O5H32C33 (1)
Stoich.:	AB4C5D32E33 (1)
Weight, g/mol:	252.097088
ΔH_f, kcal/mol:	-66.93
Dipole, Da:	5.95
IP(EA), eV:	-7.41(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-4-(2-amino-6-oxo-3H-purin-9-yl)butanoic acid

Drug info:

PubChemData

Smile

CC1=C2C=C3/C(=C/O)/C(=C([N-]3)C=C4C(=C(C(=CC5=C(C(=C([N-]5)C=C([C@H]1C=C)[N-]2)C)CCC(=O)O)[N-]4)CCC(=O)O)C)C.[Fe+4]

DOS

IR

Vibrations