Geometry & MOs

Info

ID:	82178
PubChem CID:	49855726
Reduced:	OF4N4H18C21 (1)
Stoich.:	AB4C4D18E21 (1)
Weight, g/mol:	450.167853
ΔH_f, kcal/mol:	-178.77
Dipole, Da:	2.22
IP(EA), eV:	-9.12(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)butanoate

Drug info:

PubChemData

Smile

CC1(C2=NC(=C(N2CC(=O)N1)NC3=CC=CC(=C3)C(F)(F)F)C4=CC=C(C=C4)F)C

DOS

IR

Vibrations