Geometry & MOs

Info

ID:	223743
PubChem CID:	85335513
Reduced:	PSN3O9C21H25 (1)
Stoich.:	ABC3D9E21F25 (1)
Weight, g/mol:	527.164555
ΔH_f, kcal/mol:	-238.47
Dipole, Da:	3.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.012787
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-ethyl-N-(pyridin-4-ylmethyl)carbamate

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=CC(=C4)C=CC(=O)NO.O[P+](=O)O

DOS

IR

Vibrations