Geometry & MOs

Info

ID:	280137
PubChem CID:	103847124
Reduced:	FN3O4C14H20 (1)
Stoich.:	AB3C4D14E20 (1)
Weight, g/mol:	340.0245
ΔH_f, kcal/mol:	-154.97
Dipole, Da:	11.54
IP(EA), eV:	-9.32(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(5-bromoisoquinolin-1-yl)amino]-2-methylsulfanylbutan-1-ol

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCCCNC1=CC(=C(C=C1)[N+](=O)[O-])F

DOS

IR

Vibrations