Geometry & MOs

Info

ID:	44365
PubChem CID:	10503162
Reduced:	N2O5C25H30 (1)
Stoich.:	A2B5C25D30 (1)
Weight, g/mol:	438.152575
ΔH_f, kcal/mol:	-187.71
Dipole, Da:	6.07
IP(EA), eV:	-8.78(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-fluorophenyl)-6,7-dimethoxy-3-methyl-2-(5-propan-2-ylsulfanyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)isoquinolin-2-ium

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N3CCC(=O)C3

DOS

IR

Vibrations