Geometry & MOs

Info

ID:	180702
PubChem CID:	76671509
Reduced:	ClSN3O3C28H36 (1)
Stoich.:	ABC3D3E28F36 (1)
Weight, g/mol:	508.132048
ΔH_f, kcal/mol:	-55.06
Dipole, Da:	8.73
IP(EA), eV:	-8.92(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[3-(2,6-dichloropiperidin-4-ylidene)-1-(2-methylphenyl)-3-nitrosopropyl]phenyl]benzoic acid

Drug info:

PubChemData

Smile

CC1CC(=C(CC(C2=CC=C(C=C2)C3CCN(CC3)S(=O)(=O)C)C4=C(C=C(C=C4)Cl)C)N=O)CCN1

DOS

IR

Vibrations