Geometry & MOs

Info

ID:	383362
PubChem CID:	134975046
Reduced:	NSO5C20H23 (1)
Stoich.:	ABC5D20E23 (1)
Weight, g/mol:	477.00487
ΔH_f, kcal/mol:	-110.59
Dipole, Da:	6.19
IP(EA), eV:	-9.72(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[2-(cyclohexen-1-yl)ethynyl]-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(CC#C)CC2=CC=C(O2)C(=O)CCC(C)O

DOS

IR

Vibrations