Geometry & MOs

Info

ID:	163916
PubChem CID:	74380798
Reduced:	BrFO3N4H26C30 (1)
Stoich.:	ABC3D4E26F30 (1)
Weight, g/mol:	428.120208
ΔH_f, kcal/mol:	-38.34
Dipole, Da:	8.46
IP(EA), eV:	-9.16(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-chloro-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

C1CCC2(CC1)C(=C(C2=O)Br)NC(CC3=CC=C(C=C3)N4C5=C(C=C(C=C5)F)N=C4C6=CN=CC=C6)C(=O)O

DOS

IR

Vibrations