Geometry & MOs

Info

ID:	185035
PubChem CID:	77243652
Reduced:	ON2C25H35 (1)
Stoich.:	AB2C25D35 (1)
Weight, g/mol:	418.175579
ΔH_f, kcal/mol:	140.97
Dipole, Da:	3.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.924928
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4H-phenanthrene-2-carboxylate

Drug info:

PubChemData

Smile

CCC1C=C2CC(CCC2(C3C1C4CC=C(C4(CC3)C)[N+]5=CC=NC=C5)C)O

DOS

IR

Vibrations