Geometry & MOs

Info

ID:	194513
PubChem CID:	78547701
Reduced:	ClO3N4C20H21 (1)
Stoich.:	AB3C4D20E21 (1)
Weight, g/mol:	413.150619
ΔH_f, kcal/mol:	-57.04
Dipole, Da:	9.26
IP(EA), eV:	-8.98(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCN1C(=CC(=C1C)C=C(C#N)C(=O)OCC(=O)NC2=C(N=CC=C2)Cl)C

DOS

IR

Vibrations