Geometry & MOs

Info

ID:	135912
PubChem CID:	51957037
Reduced:	ClS2N3O5C21H23 (1)
Stoich.:	AB2C3D5E21F23 (1)
Weight, g/mol:	388.052265
ΔH_f, kcal/mol:	-106.34
Dipole, Da:	12.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772401
Charge, e:	-1

Chem-info

IUPAC name:

[4-chloro-6-(4-cyanophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-pyrrolidin-1-ylmethanolate

Drug info:

PubChemData

Smile

C1CCN(C1)C(=C2C=CC(=CC2=NS(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4)Cl)[O-]

DOS

IR

Vibrations