Geometry & MOs

Info

ID:	429894
PubChem CID:	135169948
Reduced:	OC9H16 (2)
Stoich.:	AB9C16 (2)
Weight, g/mol:	430.16166
ΔH_f, kcal/mol:	-143.36
Dipole, Da:	1.9
IP(EA), eV:	-10.35(0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2E)-2-(aminomethylidene)-3-[1-(2,5-dimethylpyrrol-1-yl)isoquinolin-4-yl]imino-4,4,4-trifluorobutanoate

Drug info:

PubChemData

Smile

CCCCCCCCC1(CCCCC1)OC(=O)C(=C)C

DOS

IR

Vibrations