Geometry & MOs

Info

ID:	223986
PubChem CID:	85336576
Reduced:	BrO3C21H39 (1)
Stoich.:	AB3C21D39 (1)
Weight, g/mol:	423.09462
ΔH_f, kcal/mol:	-203.98
Dipole, Da:	3.12
IP(EA), eV:	-9.61(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[1-(3-bromo-4-methylanilino)isoquinolin-4-yl]methyl]piperidin-2-one

Drug info:

PubChemData

Smile

CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)Br

DOS

IR

Vibrations