Geometry & MOs

Info

ID:	148043
PubChem CID:	53787705
Reduced:	ClF2C34H41 (1)
Stoich.:	AB2C34D41 (1)
Weight, g/mol:	174.104465
ΔH_f, kcal/mol:	-102.11
Dipole, Da:	5.03
IP(EA), eV:	-8.98(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3,4,4a,9,9a-hexahydrocyclopenta[g]isochromene

Drug info:

PubChemData

Smile

CCCCCCC1=CC=C(C=C1)CCC2CCC(CC2)CCC3=CC(=C(C=C3)C4=CC(=C(C=C4)Cl)F)F

DOS

IR

Vibrations