Geometry & MOs

Info

ID:	44472
PubChem CID:	10503687
Reduced:	F2N5C26H29 (1)
Stoich.:	A2B5C26D29 (1)
Weight, g/mol:	449.187209
ΔH_f, kcal/mol:	-7.38
Dipole, Da:	11.06
IP(EA), eV:	-8.86(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide

Drug info:

PubChemData

Smile

C1CN(CCC1(CCC2=CC(=CC=C2)F)F)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5

DOS

IR

Vibrations