Geometry & MOs

Info

ID:	387870
PubChem CID:	134987211
Reduced:	NS2O3H11C12 (1)
Stoich.:	AB2C3D11E12 (1)
Weight, g/mol:	199.1361
ΔH_f, kcal/mol:	-78.21
Dipole, Da:	4.45
IP(EA), eV:	-8.52(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-butyl-4-methylisoquinoline

Drug info:

PubChemData

Smile

CC1=C2C(=CC(=O)N1)C(=O)C(=C(C2=O)SC)SC

DOS

IR

Vibrations