Geometry & MOs

Info

ID:	140344
PubChem CID:	52685461
Reduced:	N4O5C26H33 (1)
Stoich.:	A4B5C26D33 (1)
Weight, g/mol:	480.23727
ΔH_f, kcal/mol:	-84.55
Dipole, Da:	10.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.002717
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](C[NH+](C1)CC2=CC=C(C=C2)CNC(=O)CCCN3C4=C(C=C(C=C4)[N+](=O)[O-])OC3=O)C

DOS

IR

Vibrations