Geometry & MOs

Info

ID:

84783

PubChem CID:

49869853

Reduced:

SO8N10C42H52 (1)

Stoich.:

AB8C10D42E52 (1)

Weight, g/mol:

303.11384

ΔHf, kcal/mol:

-211.62

Dipole, Da:

7.1

IP(EA), eV:

 -8.67(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-chloro-2-(1,4-diazatricyclo[4.3.1.13,8]undecan-4-yl)-1,3-benzoxazole

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CN(CCN6C(=O)[C@H](C(C)C)NC(=O)OC)S(=O)(=O)N)NC(=O)OC

DOS

IR

Vibrations