Geometry & MOs

Info

ID:	384422
PubChem CID:	134976957
Reduced:	PO6H18C21 (1)
Stoich.:	AB6C18D21 (1)
Weight, g/mol:	206.167065
ΔH_f, kcal/mol:	-244.01
Dipole, Da:	5.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.802215
Charge, e:	0

Chem-info

IUPAC name:

7-cycloheptylhept-6-yn-2-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)O[P-]34(O2)(OC5=C(O3)C=C(C=C5)C)OC6=C(O4)C=C(C=C6)C

DOS

IR

Vibrations