Geometry & MOs

Info

ID:	134259
PubChem CID:	51670292
Reduced:	O2S2N3C10H14 (1)
Stoich.:	A2B2C3D10E14 (1)
Weight, g/mol:	433.192294
ΔH_f, kcal/mol:	-11.05
Dipole, Da:	5.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.937019
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,3R,4R)-3-[[(6R)-6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

Drug info:

PubChemData

Smile

CN1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)[S-]

DOS

IR

Vibrations