Geometry & MOs

Info

ID:	393655
PubChem CID:	135021437
Reduced:	ClN2O7H19C21 (1)
Stoich.:	AB2C7D19E21 (1)
Weight, g/mol:	482.109208
ΔH_f, kcal/mol:	-168.66
Dipole, Da:	4.31
IP(EA), eV:	-9.32(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-chlorophenyl)-3-[dihydroxy(methoxy)methyl]-1-(dihydroxymethyl)-4-(4-methoxyphenyl)-5-nitropiperidin-2-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2C(C(N(C(=O)C2C(=O)OC)C=O)C3=CC=C(C=C3)Cl)[N+](=O)[O-]

DOS

IR

Vibrations