Geometry & MOs

Info

ID:	315788
PubChem CID:	126628776
Reduced:	N5O8C33H43 (1)
Stoich.:	A5B8C33D43 (1)
Weight, g/mol:	325.167794
ΔH_f, kcal/mol:	-278.86
Dipole, Da:	9.66
IP(EA), eV:	-9.38(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(E)-2-(6-ethylisoquinolin-3-yl)ethenyl]oxane-4-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C=CC(=C2)/C=C/C3(COC3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N4CCCC(N4)C(=O)OC)C=C1)OC(=O)C

DOS

IR

Vibrations