Geometry & MOs

Info

ID:	36304
PubChem CID:	8001506
Reduced:	N3O4C23H26 (1)
Stoich.:	A3B4C23D26 (1)
Weight, g/mol:	300.055322
ΔH_f, kcal/mol:	-90.2
Dipole, Da:	3.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.963532
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate

Drug info:

PubChemData

Smile

C1COC2=CC=CC=C2[C@]13C(=O)N(C(=O)N3)C[C@@H]4C[NH+](CCO4)CC5=CC=CC=C5

DOS

IR

Vibrations