Geometry & MOs

Info

ID:	414290
PubChem CID:	135087246
Reduced:	O2N4C17H26 (1)
Stoich.:	A2B4C17D26 (1)
Weight, g/mol:	387.090722
ΔH_f, kcal/mol:	-38.71
Dipole, Da:	6.2
IP(EA), eV:	-8.91(0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]-4-chlorobenzoic acid

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)C(=O)C3=NNC(=C3)C4CC4)CO

DOS

IR

Vibrations