Geometry & MOs

Info

ID:

334225

PubChem CID:

127252777

Reduced:

N3O3C17H25 (1)

Stoich.:

A3B3C17D25 (1)

Weight, g/mol:

636.315914

ΔHf, kcal/mol:

-104.41

Dipole, Da:

4.23

IP(EA), eV:

 -8.56(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-[2-[[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]amino]ethyl]-1,3-dioxan-4-yl]acetate

Drug info:

PubChemData

Smile

COC1=CNC(=CC1=O)C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3

DOS

IR

Vibrations