Geometry & MOs

Info

ID:	395241
PubChem CID:	135025001
Reduced:	BrNO2H16C18 (1)
Stoich.:	ABC2D16E18 (1)
Weight, g/mol:	326.116566
ΔH_f, kcal/mol:	-15.79
Dipole, Da:	3.19
IP(EA), eV:	-9.1(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-(4-fluorophenyl)-1-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one

Drug info:

PubChemData

Smile

C=CC[C@@]1(C2=C(C=CC(=C2)Br)N(C1=O)CC3=CC=CC=C3)O

DOS

IR

Vibrations