Geometry & MOs

Info

ID:	230243
PubChem CID:	87570509
Reduced:	ClFN2O2C21H28 (1)
Stoich.:	ABC2D2E21F28 (1)
Weight, g/mol:	375.168188
ΔH_f, kcal/mol:	-151.32
Dipole, Da:	2.44
IP(EA), eV:	-9.27(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,3S,4R)-1-acetyl-2-ethyl-4-hydroxy-4-methyl-3-nitro-2-[(E)-2-phenylethenyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)C3NC(=O)C4=CC=C(C=C4)OC/C(=C/CN)/F.Cl

DOS

IR

Vibrations