Geometry & MOs

Info

ID:	124861
PubChem CID:	50900124
Reduced:	NOC8H10 (2)
Stoich.:	ABC8D10 (2)
Weight, g/mol:	381.151098
ΔH_f, kcal/mol:	-54.76
Dipole, Da:	4.76
IP(EA), eV:	-8.44(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,4S,5S,7aR)-4-cyclopropyl-7-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile

Drug info:

PubChemData

Smile

CCC(=O)C1=C(C2=CC=CC=C2N1C)CC(=O)N(C)C

DOS

IR

Vibrations