Geometry & MOs

Info

ID:

379192

PubChem CID:

134356704

Reduced:

O2N3H6C7 (1)

Stoich.:

A2B3C6D7 (1)

Weight, g/mol:

461.0717

ΔHf, kcal/mol:

18.08

Dipole, Da:

5.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.940327

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(5S)-5-[(2-bromopyridine-3-carbonyl)amino]-7-chloro-6-oxoheptyl]carbamate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)N=[N+]=N)C(=O)O

DOS

IR

Vibrations