Geometry & MOs

Info

ID:	326694
PubChem CID:	126688026
Reduced:	N7O10C46H69 (1)
Stoich.:	A7B10C46D69 (1)
Weight, g/mol:	227.126991
ΔH_f, kcal/mol:	-457.05
Dipole, Da:	9.59
IP(EA), eV:	-9.17(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-cyclohex-3-en-1-yl] 2-[(2,2-diaminoacetyl)amino]acetate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@@H](C(=O)NCC(=O)N(C)[C@H]1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C[C@H](NC(=O)[C@@H](NC1=O)C)C(=O)O)C)N

DOS

IR

Vibrations