Geometry & MOs

Info

ID:	42009
PubChem CID:	8148137
Reduced:	OS2N3C22H28 (1)
Stoich.:	AB2C3D22E28 (1)
Weight, g/mol:	361.200156
ΔH_f, kcal/mol:	8.83
Dipole, Da:	5.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.831252
Charge, e:	0

Chem-info

IUPAC name:

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)[NH+](C)CC4=CC=C(C=C4)SC

DOS

IR

Vibrations