Geometry & MOs

Info

ID:	395108
PubChem CID:	135024676
Reduced:	NSO3H23C24 (1)
Stoich.:	ABC3D23E24 (1)
Weight, g/mol:	398.130028
ΔH_f, kcal/mol:	-31.36
Dipole, Da:	4.55
IP(EA), eV:	-8.71(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,7aR)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,4,5,6,7,7a-hexahydroindole

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2[C@H](C=C[C@H]2C3=CC(=CC=C3)OC)C4=CC=CC=C4

DOS

IR

Vibrations