Geometry & MOs

Info

ID:	44557
PubChem CID:	10504055
Reduced:	OS2N3H23C26 (1)
Stoich.:	AB2C3D23E26 (1)
Weight, g/mol:	457.20755
ΔH_f, kcal/mol:	40.79
Dipole, Da:	6.79
IP(EA), eV:	-8.66(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,3aS,6S,7aR)-7a-(benzenesulfonyl)-2,3-dibenzyl-6-methyl-3,3a,6,7-tetrahydro-1H-isoindole

Drug info:

PubChemData

Smile

CCCCN1C(=O)C2=C(C3=C(S2)N=C(C=C3C4=CC=CC=C4)C5=CC=C(C=C5)C)NC1=S

DOS

IR

Vibrations