Geometry & MOs

Info

ID:	219674
PubChem CID:	85164426
Reduced:	NiN3O3H30C31 (1)
Stoich.:	AB3C3D30E31 (1)
Weight, g/mol:	493.236542
ΔH_f, kcal/mol:	169.54
Dipole, Da:	3.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.456441
Charge, e:	0

Chem-info

IUPAC name:

2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]hex-5-ynoic acid

Drug info:

PubChemData

Smile

C#CCCC(C(=O)O)N=C(C1=CC=CC=C1)C2=CC=CC=C2N=C(C3CCCN3CC4=CC=CC=C4)[O-].[Ni]

DOS

IR

Vibrations