Geometry & MOs

Info

ID:	302651
PubChem CID:	124391329
Reduced:	BrN3O6H14C17 (1)
Stoich.:	AB3C6D14E17 (1)
Weight, g/mol:	516.269633
ΔH_f, kcal/mol:	-85.38
Dipole, Da:	4.7
IP(EA), eV:	-9.3(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-5-(diaminomethylideneamino)-2-[[1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CC(=O)N/N=C/C2=C(C=CC(=C2)Br)OCC(=O)O)[N+](=O)[O-]

DOS

IR

Vibrations