Geometry & MOs

Info

ID:	393162
PubChem CID:	135019604
Reduced:	BrON2H13C18 (1)
Stoich.:	ABC2D13E18 (1)
Weight, g/mol:	598.256017
ΔH_f, kcal/mol:	112.88
Dipole, Da:	2.12
IP(EA), eV:	-8.99(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(6S,8S,9S)-2-(methoxymethoxy)-4-(methoxymethoxymethyl)-13-(4-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecan-8-yl] acetate

Drug info:

PubChemData

Smile

C#CCOC1=C(C=C(C=C1)Br)C2=CC(=NN2)C3=CC=CC=C3

DOS

IR

Vibrations