Geometry & MOs

Info

ID:	227819
PubChem CID:	87562579
Reduced:	O2N3Cl4C23H26 (1)
Stoich.:	A2B3C4D23E26 (1)
Weight, g/mol:	341.105193
ΔH_f, kcal/mol:	-36.64
Dipole, Da:	2.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.788601
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate

Drug info:

PubChemData

Smile

CNCC[N+](C)([C@@H](CC1=C(C=C(C=C1)Cl)Cl)C(=O)N)C(=O)C2(CC2)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations