Geometry & MOs

Info

ID:	373915
PubChem CID:	131321269
Reduced:	O2S2N3H5C9 (1)
Stoich.:	A2B2C3D5E9 (1)
Weight, g/mol:	250.99458
ΔH_f, kcal/mol:	33.44
Dipole, Da:	11.03
IP(EA), eV:	-9.12(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-bromo-4-ethyl-8aH-isoquinolin-1-one

Drug info:

PubChemData

Smile

C1=C(N=C2C1=C(NS2)C3=CSC=N3)C(=O)O

DOS

IR

Vibrations