Geometry & MOs

Info

ID:	177824
PubChem CID:	76237892
Reduced:	BrN2O4H9C15 (1)
Stoich.:	AB2C4D9E15 (1)
Weight, g/mol:	443.184506
ΔH_f, kcal/mol:	-19.13
Dipole, Da:	7.7
IP(EA), eV:	-9.92(-2.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

C=C1C=CC=C2C1=NC(=NC2=O)COC(=O)C3=CC=C(O3)Br

DOS

IR

Vibrations