Geometry & MOs

Info

ID:	156537
PubChem CID:	56371051
Reduced:	BrSN2O5H15C16 (1)
Stoich.:	ABC2D5E15F16 (1)
Weight, g/mol:	416.20597
ΔH_f, kcal/mol:	-88.83
Dipole, Da:	7.15
IP(EA), eV:	-9.76(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC(C)(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)Br

DOS

IR

Vibrations