Geometry & MOs

Info

ID:	227921
PubChem CID:	87563021
Reduced:	SN2O3F6H16C21 (1)
Stoich.:	AB2C3D6E16F21 (1)
Weight, g/mol:	419.242021
ΔH_f, kcal/mol:	-331.69
Dipole, Da:	7.28
IP(EA), eV:	-9.72(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-butoxy-2-oxoethyl)-6-[(Z)-N'-hydroxycarbamimidoyl]-5-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinoline-2-carboxylic acid

Drug info:

PubChemData

Smile

C1CC1C[C@H](C2=CC(=C(C(=C2)C(F)(F)F)OCC(F)(F)F)C3=CC4=NSN=C4C=C3)C(=O)O

DOS

IR

Vibrations