Geometry & MOs

Info

ID:	174455
PubChem CID:	75765559
Reduced:	ClON2C15H16 (1)
Stoich.:	ABC2D15E16 (1)
Weight, g/mol:	428.149798
ΔH_f, kcal/mol:	7.7
Dipole, Da:	2.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.981280
Charge, e:	-1

Chem-info

IUPAC name:

4-[4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C(=O)N)[NH2+]CC2=CC(=CC=C2)Cl

DOS

IR

Vibrations