Geometry & MOs

Info

ID:	360913
PubChem CID:	127301619
Reduced:	SO2N5C18H19 (1)
Stoich.:	AB2C5D18E19 (1)
Weight, g/mol:	399.22704
ΔH_f, kcal/mol:	73.76
Dipole, Da:	6.38
IP(EA), eV:	-9.48(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1CC1N2C=NN=C2C3CCN(CC3)C(=O)C4=NOC(=C4)C5=CC=CS5

DOS

IR

Vibrations