Geometry & MOs

Info

ID:	43799
PubChem CID:	10321807
Reduced:	CuO4N6C18H28 (1)
Stoich.:	AB4C6D18E28 (1)
Weight, g/mol:	392.217203
ΔH_f, kcal/mol:	-90.91
Dipole, Da:	9.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806554
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)N.[Cu+2]

DOS

IR

Vibrations