Geometry & MOs

Info

ID:	397775
PubChem CID:	135030717
Reduced:	SO3H16C17 (1)
Stoich.:	AB3C16D17 (1)
Weight, g/mol:	311.03096
ΔH_f, kcal/mol:	-57.08
Dipole, Da:	2.13
IP(EA), eV:	-8.83(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-1-[(4-methylphenyl)methyl]isoquinoline

Drug info:

PubChemData

Smile

CO/C(=C/C(C1=CC=CC=C1)SC2=CC=CC=C2C=O)/O

DOS

IR

Vibrations