Geometry & MOs

Info

ID:	339770
PubChem CID:	127261779
Reduced:	NH21C23 (1)
Stoich.:	AB21C23 (1)
Weight, g/mol:	420.168522
ΔH_f, kcal/mol:	90.63
Dipole, Da:	2.01
IP(EA), eV:	-8.84(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

isoquinoline;(Z)-4-oxo-4-phenoxy-2-piperidin-3-yloxybut-2-enoic acid

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2/C(=C\C3=CC=CC=C3)/CN1CC4=CC=CC=C4

DOS

IR

Vibrations