Geometry & MOs

Info

ID:	173817
PubChem CID:	75686755
Reduced:	SO2N5C23H34 (1)
Stoich.:	AB2C5D23E34 (1)
Weight, g/mol:	385.11365
ΔH_f, kcal/mol:	-36.9
Dipole, Da:	14.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866550
Charge, e:	0

Chem-info

IUPAC name:

2-(1-benzofuran-2-yl)-4-(furan-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=O)C12)C[NH+]3CCN(CC3)CC(=O)NCCC4=CCCCC4)C

DOS

IR

Vibrations