Geometry & MOs

Info

ID:	275973
PubChem CID:	103819584
Reduced:	ClN3O4C9H10 (1)
Stoich.:	AB3C4D9E10 (1)
Weight, g/mol:	353.09904
ΔH_f, kcal/mol:	-65.29
Dipole, Da:	2.29
IP(EA), eV:	-10.45(-2.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-bromophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

C1=C(C(=CN=C1Cl)[N+](=O)[O-])C(=O)NCCCO

DOS

IR

Vibrations