Geometry & MOs

Info

ID:	416089
PubChem CID:	135089097
Reduced:	ON3C12H14 (2)
Stoich.:	AB3C12D14 (2)
Weight, g/mol:	352.145678
ΔH_f, kcal/mol:	-18.55
Dipole, Da:	3.39
IP(EA), eV:	-8.56(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)C1=NC=C2CCC3(C2=N1)CCCN(C3)C(=O)CCN4C=NC5=CC=CC=C5C4=O

DOS

IR

Vibrations