Geometry & MOs

Info

ID:	166432
PubChem CID:	74688917
Reduced:	BrClF3N3O3H17C20 (1)
Stoich.:	ABC3D3E3F17G20 (1)
Weight, g/mol:	375.215806
ΔH_f, kcal/mol:	-193.2
Dipole, Da:	4.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.041439
Charge, e:	0

Chem-info

IUPAC name:

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

Drug info:

PubChemData

Smile

C1CN(CCN1C2=C(C=C(C=[NH+]2)C(F)(F)F)Cl)C(=O)C=CC3=CC4=C(C=C3Br)OCO4

DOS

IR

Vibrations