Geometry & MOs

Info

ID:	46715
PubChem CID:	10526580
Reduced:	ClN2O3C24H29 (1)
Stoich.:	AB2C3D24E29 (1)
Weight, g/mol:	429.142367
ΔH_f, kcal/mol:	-116.25
Dipole, Da:	4.89
IP(EA), eV:	-8.64(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]benzonitrile

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](CN(C1)C2=C(C=C(C=C2)Cl)C(=O)NCCC3=CC=C(C=C3)C(=O)OC)C

DOS

IR

Vibrations