Geometry & MOs

Info

ID:	49430
PubChem CID:	11533011
Reduced:	NSO5H25C27 (1)
Stoich.:	ABC5D25E27 (1)
Weight, g/mol:	475.247107
ΔH_f, kcal/mol:	-80.11
Dipole, Da:	5.43
IP(EA), eV:	-8.5(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-cyclopropyl-4-methyl-3-[7-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]benzamide

Drug info:

PubChemData

Smile

CCO[C@@H]1[C@H]2[C@]([C@H]3C4=CC=CC=C4CC5=CC=CC=C5N3O2)(C(=O)O1)[S@@](=O)C6=CC=C(C=C6)C

DOS

IR

Vibrations