Geometry & MOs

Info

ID:	429748
PubChem CID:	135169799
Reduced:	F3N6C25H31 (1)
Stoich.:	A3B6C25D31 (1)
Weight, g/mol:	269.116427
ΔH_f, kcal/mol:	-54.18
Dipole, Da:	9.16
IP(EA), eV:	-8.36(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-3-amino-2-(isoquinolin-4-yliminomethyl)prop-2-enoate

Drug info:

PubChemData

Smile

C/C=C(\C=C(\C#N)/C1CCN(CC1)C)/NC(=C)/C(=C/N)/C(=NC2=C(C(=CN=C2)C)C)C(F)(F)F

DOS

IR

Vibrations