Geometry & MOs

Info

ID:	191424
PubChem CID:	78144943
Reduced:	NO2C12H14 (2)
Stoich.:	AB2C12D14 (2)
Weight, g/mol:	459.192484
ΔH_f, kcal/mol:	-81.45
Dipole, Da:	8.67
IP(EA), eV:	-8.92(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]oxetan-3-yl]acetic acid

Drug info:

PubChemData

Smile

CC12CCCC(C1CCC3=C2C=CC(=C3)NC4=CC=C(C=C4)[N+](=O)[O-])(C)C(=O)OC

DOS

IR

Vibrations