Geometry & MOs

Info

ID:	229717
PubChem CID:	87568626
Reduced:	MnN2O8C10H16 (1)
Stoich.:	AB2C8D10E16 (1)
Weight, g/mol:	299.115758
ΔH_f, kcal/mol:	-291.9
Dipole, Da:	7.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.107056
Charge, e:	0

Chem-info

IUPAC name:

2-[[(1Z)-1-(3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)ethyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

C(CC(=O)O)[C@@H](C(=O)[O-])N.C(CC(=O)O)[C@@H](C(=O)[O-])N.[Mn+2]

DOS

IR

Vibrations