Geometry & MOs

Info

ID:	405487
PubChem CID:	135074160
Reduced:	NO2H17C19 (1)
Stoich.:	AB2C17D19 (1)
Weight, g/mol:	218.13068
ΔH_f, kcal/mol:	85.36
Dipole, Da:	1.99
IP(EA), eV:	-8.69(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R)-2-but-3-ynyl-1-ethynylcycloheptane-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C#CC(C2=CC=CC=C2)O/N=C/C=C

DOS

IR

Vibrations