Geometry & MOs

Info

ID:	173792
PubChem CID:	75683665
Reduced:	ClN3O3C16H21 (1)
Stoich.:	AB3C3D16E21 (1)
Weight, g/mol:	447.179421
ΔH_f, kcal/mol:	-93.22
Dipole, Da:	7.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757205
Charge, e:	0

Chem-info

IUPAC name:

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1C2CC(=O)N(C2=O)C3=CC(=CC=C3)Cl)CCO

DOS

IR

Vibrations