Geometry & MOs

Info

ID:	187416
PubChem CID:	77571579
Reduced:	BrON2C13H13 (1)
Stoich.:	ABC2D13E13 (1)
Weight, g/mol:	480.11871
ΔH_f, kcal/mol:	7.71
Dipole, Da:	6.15
IP(EA), eV:	-8.72(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]oxolan-2-one

Drug info:

PubChemData

Smile

CC1=C(C=NC(=O)C1Br)C2=C(C(=CC=C2)N)C

DOS

IR

Vibrations