Geometry & MOs

Info

ID:	392007
PubChem CID:	135011895
Reduced:	ON2F12H31C37 (1)
Stoich.:	AB2C12D31E37 (1)
Weight, g/mol:	220.182715
ΔH_f, kcal/mol:	-566.24
Dipole, Da:	0.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.243224
Charge, e:	0

Chem-info

IUPAC name:

2-[(2R,4aR)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]acetaldehyde

Drug info:

PubChemData

Smile

C=CC1C[N+]2(CCC1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)OCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)CC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations