Geometry & MOs

Info

ID:	82606
PubChem CID:	49856237
Reduced:	ClFN5O7C28H29 (1)
Stoich.:	ABC5D7E28F29 (1)
Weight, g/mol:	336.084517
ΔH_f, kcal/mol:	-234.37
Dipole, Da:	8.14
IP(EA), eV:	-8.6(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S,5S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid

Drug info:

PubChemData

Smile

CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4.C(=C/C(=O)O)\C(=O)O

DOS

IR

Vibrations