Geometry & MOs

Info

ID:	396845
PubChem CID:	135029316
Reduced:	SN2O5C27H29 (1)
Stoich.:	AB2C5D27E29 (1)
Weight, g/mol:	329.141579
ΔH_f, kcal/mol:	-90.11
Dipole, Da:	5.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759368
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-1-benzyl-3-[hydroperoxy(phenyl)methylidene]-2H-indole

Drug info:

PubChemData

Smile

C/C=C\1/CN([C@H]2C[C@@H]1[C@H]([C@]3(C2=NC4=CC=CC=C43)CC[O-])C(=O)OC)S(=O)(=O)C5=CC=C(C=C5)C

DOS

IR

Vibrations