Geometry & MOs

Info

ID:	444453
PubChem CID:	135262488
Reduced:	N3O4C23H33 (1)
Stoich.:	A3B4C23D33 (1)
Weight, g/mol:	247.0667
ΔH_f, kcal/mol:	-175.24
Dipole, Da:	4.91
IP(EA), eV:	-8.61(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-ethylsulfanylisoquinoline-6-carboxylate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C3CCN(CC3)C(=O)OC(C)(C)C)N(NC2=O)C4CCCCO4

DOS

IR

Vibrations