Geometry & MOs

Info

ID:

334139

PubChem CID:

127252691

Reduced:

N3O8C33H37 (1)

Stoich.:

A3B8C33D37 (1)

Weight, g/mol:

496.211055

ΔHf, kcal/mol:

-229.64

Dipole, Da:

5.55

IP(EA), eV:

 -8.44(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)NC1=CC2=C(C=C1)OCO2)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations