Geometry & MOs

Info

ID:	318054
PubChem CID:	126648723
Reduced:	ClO2N5H16C19 (1)
Stoich.:	AB2C5D16E19 (1)
Weight, g/mol:	361.167794
ΔH_f, kcal/mol:	55.55
Dipole, Da:	6.95
IP(EA), eV:	-8.88(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[5-(3-acetylisoquinolin-1-yl)-2-methylphenyl]propanoate

Drug info:

PubChemData

Smile

COC1=C(C(=CC=C1)Cl)C2=CC=C(C=C2)COC3=CC(=NC4=NNN=C34)N

DOS

IR

Vibrations