Geometry & MOs

Info

ID:

161806

PubChem CID:

57392732

Reduced:

SN2H31C32 (1)

Stoich.:

AB2C31D32 (1)

Weight, g/mol:

507.211316

ΔHf, kcal/mol:

118.56

Dipole, Da:

3.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.995794

Charge, e:

 0

Chem-info

IUPAC name:

N-[3,5-bis(methylsulfanyl)phenyl]-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide

Drug info:

PubChemData

Smile

C[N+]1=C(SC2=C1C(=C(C=C2)CC3=CC=CC=C3)CC4=CC=CC=C4)/C=C/C5=CC=C(C=C5)N(C)C

DOS

IR

Vibrations