Geometry & MOs

Info

ID:	45872
PubChem CID:	10518447
Reduced:	OSN2F3C13H13 (1)
Stoich.:	ABC2D3E13F13 (1)
Weight, g/mol:	302.188195
ΔH_f, kcal/mol:	-143.11
Dipole, Da:	4.34
IP(EA), eV:	-8.87(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,9S,10aS)-6-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-9-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N/C(=C\C2=NCCS2)/C(F)(F)F

DOS

IR

Vibrations