Geometry & MOs

Info

ID:	227715
PubChem CID:	87562287
Reduced:	PPdC42H64 (1)
Stoich.:	ABC42D64 (1)
Weight, g/mol:	303.108228
ΔH_f, kcal/mol:	53.63
Dipole, Da:	8.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.943089
Charge, e:	0

Chem-info

IUPAC name:

hydroxy-[(E,2R,3R)-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCCCCCCP(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Pd]

DOS

IR

Vibrations