Geometry & MOs

Info

ID:	305357
PubChem CID:	124772072
Reduced:	SN3O3C22H31 (1)
Stoich.:	AB3C3D22E31 (1)
Weight, g/mol:	443.220892
ΔH_f, kcal/mol:	-108.63
Dipole, Da:	6.8
IP(EA), eV:	-8.49(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aR)-2-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@H]1NC(=O)[C@]2(CN3C4=C(C=C3C(=O)N2CCCOC)SC=C4)C

DOS

IR

Vibrations