Geometry & MOs

Info

ID:	63242
PubChem CID:	26750288
Reduced:	S2N4O5C22H30 (1)
Stoich.:	A2B4C5D22E30 (1)
Weight, g/mol:	487.214092
ΔH_f, kcal/mol:	-148.38
Dipole, Da:	8.6
IP(EA), eV:	-8.88(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aR)-2-[3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1=CC(=NO1)NC(=O)CSCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C(C)(C)C

DOS

IR

Vibrations