Geometry & MOs

Info

ID:	393414
PubChem CID:	135020486
Reduced:	NF3O4H11C18 (2)
Stoich.:	AB3C4D11E18 (2)
Weight, g/mol:	202.09938
ΔH_f, kcal/mol:	-359.48
Dipole, Da:	8.95
IP(EA), eV:	-9.32(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8aR)-8a-prop-2-ynyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)C2=CC3=CC=CC=C3C(=C2O)C4=C(C(=CC5=CC=CC=C54)C6=C(C(=CC(=C6)C(F)(F)F)[N+](=O)[O-])OC)O

DOS

IR

Vibrations