Geometry & MOs

Info

ID:	130081
PubChem CID:	51074862
Reduced:	SO3N4C12H14 (1)
Stoich.:	AB3C4D12E14 (1)
Weight, g/mol:	332.130697
ΔH_f, kcal/mol:	-111.62
Dipole, Da:	8.23
IP(EA), eV:	-9.38(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

Drug info:

PubChemData

Smile

CC1=CN=C(S1)NC(=O)CCC2=C(NC(=O)NC2=O)C

DOS

IR

Vibrations