Geometry & MOs

Info

ID:	34147
PubChem CID:	7890050
Reduced:	N2O2C23H29 (1)
Stoich.:	A2B2C23D29 (1)
Weight, g/mol:	385.088099
ΔH_f, kcal/mol:	-16.36
Dipole, Da:	3.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.207947
Charge, e:	0

Chem-info

IUPAC name:

[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-fluorobenzoate

Drug info:

PubChemData

Smile

CC[C@H](C(=O)N1CC[NH+](CC1)C/C=C/C2=CC=CC=C2)OC3=CC=CC=C3

DOS

IR

Vibrations