Geometry & MOs

Info

ID:	395535
PubChem CID:	135025718
Reduced:	ClINOH15C22 (1)
Stoich.:	ABCDE15F22 (1)
Weight, g/mol:	495.03314
ΔH_f, kcal/mol:	88.39
Dipole, Da:	4.37
IP(EA), eV:	-9.29(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[3-(N-(2-iodobenzoyl)anilino)prop-1-ynyl]benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N(CC#CC2=CC=C(C=C2)Cl)C(=O)C3=CC=CC=C3I

DOS

IR

Vibrations