Geometry & MOs

Info

ID:	194514
PubChem CID:	78547702
Reduced:	ClN3O3C22H24 (1)
Stoich.:	AB3C3D22E24 (1)
Weight, g/mol:	423.179421
ΔH_f, kcal/mol:	-75.52
Dipole, Da:	10.98
IP(EA), eV:	-8.96(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[2-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCCN1C(=CC(=C1C)C=C(C#N)C(=O)OCC(=O)NCC2=CC(=CC=C2)Cl)C

DOS

IR

Vibrations